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Venues (Conferences, Journals, ...)
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GrowBag graphs for keyword ? (Num. hits/coverage)
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The graphs summarize 36 occurrences of 25 keywords
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Results
Found 903 publication records. Showing 903 according to the selection in the facets
Hits ?▲ |
Authors |
Title |
Venue |
Year |
Link |
Author keywords |
120 | Guo-Zheng Li 0001, Hao-Hua Meng, Mary Qu Yang, Jack Y. Yang |
Asymmetric Bagging and Feature Selection for Activities Prediction of Drug Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IMSCCS ![In: Proceeding of the Second International Multi-Symposium of Computer and Computational Sciences (IMSCCS 2007), August 13-15, 2007, The University of Iowa, Iowa City, Iowa, USA, pp. 108-114, 2007, IEEE Computer Society, 0-7695-3039-7. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
Feature Selection, Ensemble Learning, Bagging, QSAR, QSAR |
91 | A. Ammar Ghaibeh, Mikio Sasaki, Hiroshi Chuman |
Using Voronoi Grid and SVM Linear Regression in Drug Discovery. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CIBCB ![In: Proceedings of the 2006 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2006, Renaissance Hotel Downtown, Toronto, Ontario, Canada, September 28-29, 2006, pp. 1-6, 2006, IEEE, 1-4244-0623-4. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
88 | Muhammad Muddassar, F. A. Pasha, Hwan Won Chung, Kyung Ho Yoo, Chang Hyun Oh, Seung Joo Cho |
The Receptor Guided 3D-QSAR Method is a Powerful Tool to Design More Potent IGF-1R Inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
FBIT ![In: Frontiers in the Convergence of Bioscience and Information Technologies 2007, FBIT 2007, Jeju Island, Korea, October 11-13, 2007, pp. 48-54, 2007, IEEE Computer Society, 978-0-7695-2999-8. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
75 | Irene Luque Ruiz, Miguel Ángel Gómez-Nieto |
A Tool for the Calculation of Molecular Descriptors in the Development of QSAR Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCSA (1) ![In: Computational Science and Its Applications - ICCSA 2008, International Conference, Perugia, Italy, June 30 - July 3, 2008, Proceedings, Part I, pp. 986-996, 2008, Springer, 978-3-540-69838-8. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
Molecular descriptors, Java, QSAR, Computational Chemistry |
73 | Walter Cedeñto, Dimitris K. Agraflotis |
Particle swarms for drug design. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Congress on Evolutionary Computation ![In: Proceedings of the IEEE Congress on Evolutionary Computation, CEC 2005, 2-4 September 2005, Edinburgh, UK, pp. 1218-1225, 2005, IEEE, 0-7803-9363-5. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
73 | Walter Cedeño, Dimitris K. Agrafiotis |
A Comparison of Particle Swarms Techniques for the Development of Quantitative Structure-Activity Relationship Models for Drug Design. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CSB Workshops ![In: Fourth International IEEE Computer Society Computational Systems Bioinformatics Conference Workshops & Poster Abstracts, CSB 2005 Workshops, Stanford, CA, USA, August 8-11, 2005, pp. 322-331, 2005, IEEE Computer Society, 0-7695-2442-7. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
70 | Yen-Chih Chen, Jinn-Moon Yang, Chi-Hung Tsai, Cheng-Yan Kao |
GEMPLS: A New QSAR Method Combining Generic Evolutionary Method and Partial Least Squares. ![Search on Bibsonomy](Pics/bibsonomy.png) |
EvoWorkshops ![In: Applications of Evolutionary Computing, EvoWorkshops 2005: EvoBIO, EvoCOMNET, EvoHOT, EvoIASP, EvoMUSART, and EvoSTOC, Lausanne, Switzerland, March 30 - April 1, 2005, Proceedings, pp. 125-135, 2005, Springer, 3-540-25396-3. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
70 | Zhiwei Wang, Gregory L. Durst, Russell C. Eberhart, Donald B. Boyd, Zina Ben-Miled |
Particle Swarm Optimization and Neural Network Application for QSAR. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IPDPS ![In: 18th International Parallel and Distributed Processing Symposium (IPDPS 2004), CD-ROM / Abstracts Proceedings, 26-30 April 2004, Santa Fe, New Mexico, USA, 2004, IEEE Computer Society, 0-7695-2132-0. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
57 | Sivaprakasam Prasanna, Pankaj R. Daga, Aihua Xie, Robert J. Doerksen |
Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 23(2), pp. 113-127, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
3D-QSAR, CoMFA, CoMSIA, GSK-3, Maleimides, Docking |
57 | Uko Maran, Sulev Sild |
QSAR Modeling of Genotoxicity on Non-congeneric Sets of Organic Compounds. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Artif. Intell. Rev. ![In: Artif. Intell. Rev. 20(1-2), pp. 13-38, 2003. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
Ames test, forward selection, molecular descriptors, mutagenicity, multi-linear regression, quantum chemical descriptors, neural network, QSAR |
55 | Emilio Benfenati |
Modelling Aquatic Toxicity with Advanced Computational Techniques: Procedures to Standardize Data and Compare Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
KELSI ![In: Knowledge Exploration in Life Science Informatics, International Symposium,KELSI 2004, Milan, Italy, November 25-26, 2004, Proceedings, pp. 235-248, 2004, Springer, 3-540-23927-8. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
55 | Marian Viorel Craciun, Daniel Neagu, Christoph König 0004, Severin Bumbaru |
A Study of Aquatic Toxicity Using Artificial Neural Networks. ![Search on Bibsonomy](Pics/bibsonomy.png) |
KES ![In: Knowledge-Based Intelligent Information and Engineering Systems, 7th International Conference, KES 2003, Oxford, UK, September 3-5, 2003, Proceedings, Part II, pp. 911-918, 2003, Springer, 3-540-40804-5. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
51 | F. A. Pasha, Muhammad Muddassar, So Ha Lee, Taebo Sim, Jung-Mi Hah, Seung Joo Cho |
In silico Ligand-Based (LB) and Docking-Based (DB) 3D-QSAR Study of Potent Chk2 Inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
FBIT ![In: Frontiers in the Convergence of Bioscience and Information Technologies 2007, FBIT 2007, Jeju Island, Korea, October 11-13, 2007, pp. 38-42, 2007, IEEE Computer Society, 978-0-7695-2999-8. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
51 | Changjian Huang, Mark J. Embrechts, Nagamani Sukumar, Curt M. Breneman |
Data Fusion and Auto-fusion for Quantitative Structure-Activity Relationship (QSAR). ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICANN (1) ![In: Artificial Neural Networks - ICANN 2007, 17th International Conference, Porto, Portugal, September 9-13, 2007, Proceedings, Part I, pp. 628-637, 2007, Springer, 978-3-540-74689-8. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
45 | Shuxing Zhang, Alexander Golbraikh, Scott Oloff, Harold Kohn, Alexander Tropsha |
A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 46(5), pp. 1984-1995, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
42 | Kirandeep Kaur, Tanaji T. Talele |
Structure-based CoMFA and CoMSIA study of indolinone inhibitors of PDK1. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 23(1), pp. 25-36, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
3D QSAR, CoMFA, CoMSIA, Indolinone, PDK1 |
39 | Kazuya Nakao, Masaaki Fujikawa, Ryo Shimizu, Miki Akamatsu |
QSAR application for the prediction of compound permeability with in silico descriptors in practical use. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 23(5), pp. 309-319, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
PAMPA, Log P, pK a, PSA, Caco-2, QSAR |
39 | Alexander V. Gaiday, Igor A. Levandovskiy, Kendall G. Byler, Tatyana E. Shubina |
Mechanism of Influenza A M2 Ion-Channel Inhibition: A Docking and QSAR Study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICCS (2) ![In: Computational Science - ICCS 2008, 8th International Conference, Kraków, Poland, June 23-25, 2008, Proceedings, Part II, pp. 360-368, 2008, Springer, 978-3-540-69386-4. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
Influenza A, ion-channel inhibition, antiviral drugs, cage compounds, QSAR |
36 | Wei Li 0035, Yannan Zhao, Yixu Song, Zehong Yang |
COX-2 activity prediction in Chinese medicine using neural network based ensemble learning methods. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IJCNN ![In: Proceedings of the International Joint Conference on Neural Networks, IJCNN 2008, part of the IEEE World Congress on Computational Intelligence, WCCI 2008, Hong Kong, China, June 1-6, 2008, pp. 1853-1858, 2008, IEEE, 978-1-4244-1820-6. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
|
36 | Jesse Davis, Vítor Santos Costa, Soumya Ray, David Page |
An integrated approach to feature invention and model construction for drug activity prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICML ![In: Machine Learning, Proceedings of the Twenty-Fourth International Conference (ICML 2007), Corvallis, Oregon, USA, June 20-24, 2007, pp. 217-224, 2007, ACM, 978-1-59593-793-3. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
36 | Vladimir Svetnik, Andy Liaw, Christopher Tong, Ting Wang |
Application of Breiman's Random Forest to Modeling Structure-Activity Relationships of Pharmaceutical Molecules. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Multiple Classifier Systems ![In: Multiple Classifier Systems, 5th International Workshop, MCS 2004, Cagliari, Italy, June 9-11, 2004, Proceedings, pp. 334-343, 2004, Springer, 3-540-22144-1. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
36 | Ferenc Darvas, Ákos Papp, István Bágyi, Géza Ambrus, László Ürge |
OpenMolGRID, a GRID Based System for Solving Large-Scale Drug Design Problems. ![Search on Bibsonomy](Pics/bibsonomy.png) |
European Across Grids Conference ![In: Grid Computing, Second European Across Grids Conference, AxGrids 2004, Nicosia, Cyprus, January 28-30, 2004, Revised Papers, pp. 69-76, 2004, Springer, 3-540-22888-8. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
33 | Peng Zhou 0003, Xiang Chen, Zhicai Shang |
Side-chain conformational space analysis (SCSA): A multi conformation-based QSAR approach for modeling and prediction of protein-peptide binding affinities. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 23(3), pp. 129-141, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
Multi-conformation-based quantitative structure-activity relationship, Side-chain conformational space analysis, Rotamer library, Self-consistent mean field theory, Protein-peptide complex, HLA-A*0201-restricted CTL epitope |
33 | Riccardo Cardin, Lisa Michielan, Stefano Moro, Alessandro Sperduti |
PCA-Based Representations of Graphs for Prediction in QSAR Studies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ICANN (2) ![In: Artificial Neural Networks - ICANN 2009, 19th International Conference, Limassol, Cyprus, September 14-17, 2009, Proceedings, Part II, pp. 105-114, 2009, Springer, 978-3-642-04276-8. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
PCA for graphs, prediction on structured domains, supervised learning |
33 | Winston Yu-Chen Chen, Po-Yuan Chen, Calvin Yu-Chian Chen, Jing-Gung Chung |
Exploring 3D-QSAR pharmacophore mapping of azaphenanthrenone derivatives for mPGES-1 inhibition Using HypoGen technique. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CIBCB ![In: Proceedings of the 2008 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2008, Sun Valley Resort, Sun Valley, Idaho, USA, September 15-17, 2008, pp. 207-213, 2008, IEEE, 978-1-4244-1778-0. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
|
33 | Yubin Ji, Ran Tian, Wenhan Lin |
QSAR and Molecular Docking Study of a Series of Combretastatin Analogues Tubulin Inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
LSMS (2) ![In: Life System Modeling and Simulation, International Conference, LSMS 2007, Shanghai, China, September 14-17, 2007, Proceedings, pp. 436-444, 2007, Springer, 978-3-540-74770-3. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
33 | Marian Viorel Craciun, Adina Cocu, Luminita Dumitriu, Cristina Segal |
A Hybrid Feature Selection Algorithm for the QSAR Problem. ![Search on Bibsonomy](Pics/bibsonomy.png) |
International Conference on Computational Science (1) ![In: Computational Science - ICCS 2006, 6th International Conference, Reading, UK, May 28-31, 2006, Proceedings, Part I, pp. 172-178, 2006, Springer, 3-540-34379-2. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
33 | Alessio Micheli, Filippo Portera, Alessandro Sperduti |
QSAR/QSPR Studies by Kernel Machines, Recursive Neural Networks and Their Integration. ![Search on Bibsonomy](Pics/bibsonomy.png) |
WIRN ![In: Neural Nets, 14th Italian Workshop on Neural Nets, WIRN VIETRI 2003, Vietri sul Mare, Italy, June 4-7, 2003, Revised Papers, pp. 308-315, 2003, Springer, 3-540-20227-7. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
30 | Kamel Mansouri, José T. Moreira-Filho, Charles N. Lowe, Nathaniel Charest, Todd Martin, Valery Tkachenko, Richard S. Judson, Mike Conway, Nicole C. Kleinstreuer, Antony J. Williams |
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 16(1), pp. 19, December 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
30 | Joyce K. Daré, Matheus P. Freitas |
Is conformation relevant for QSAR purposes? 2D Chemical representation in a 3D-QSAR perspective. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 43(13), pp. 917-922, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
|
30 | Zhenxing Wu, Minfeng Zhu, Yu Kang 0002, Elaine Lai-Han Leung, Tailong Lei, Chao Shen, Dejun Jiang 0002, Zhe Wang 0041, Dong-Sheng Cao 0001, Tingjun Hou |
Do we need different machine learning algorithms for QSAR modeling? A comprehensive assessment of 16 machine learning algorithms on 14 QSAR data sets. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 22(4), 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
30 | Shaoqi Chen, Dongyu Xue, Guohui Chuai, Qiang Yang 0001, Qi Liu 0019 |
FL-QSAR: a federated learning-based QSAR prototype for collaborative drug discovery. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 36(22-23), pp. 5492-5498, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
30 | Amit Kumar Halder, M. Natália Dias Soeiro Cordeiro |
QSAR-Co-X: an open source toolkit for multitarget QSAR modelling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 13(1), pp. 29, 2021. The full citation details ...](Pics/full.jpeg) |
2021 |
DBLP DOI BibTeX RDF |
|
30 | Rino Ragno |
www.3d-qsar.com: a web portal that brings 3-D QSAR to all electronic devices - the Py-CoMFA web application as tool to build models from pre-aligned datasets. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 33(9), pp. 855-864, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
|
30 | Pravin Ambure, Amit Kumar Halder, Humberto González Díaz, M. Natália Dias Soeiro Cordeiro |
QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 59(6), pp. 2538-2544, 2019. The full citation details ...](Pics/full.jpeg) |
2019 |
DBLP DOI BibTeX RDF |
|
30 | Nicolas Bloyet |
Caractérisation et plongement de sous-graphes colorés: application à la construction de modèles structures à activité (QSAR). (Characterization and embeddings of colored subgraphs : application to quantitative structure-activity relationship (QSAR) models). ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2019 |
RDF |
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30 | João Paulo Ataide Martins, Marco Antônio Rougeth de Oliveira, Mário Sérgio Oliveira de Queiroz |
Web-4D-QSAR: A web-based application to generate 4D-QSAR descriptors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 39(15), pp. 917-924, 2018. The full citation details ...](Pics/full.jpeg) |
2018 |
DBLP DOI BibTeX RDF |
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30 | Villu Ruusmann, Sulev Sild, Uko Maran |
QSAR DataBank - an approach for the digital organization and archiving of QSAR model information. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 6(1), pp. 25, 2014. The full citation details ...](Pics/full.jpeg) |
2014 |
DBLP DOI BibTeX RDF |
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30 | Richard Cox, Darren V. S. Green, Christopher N. Luscombe, Noj Malcolm, Stephen D. Pickett |
QSAR workbench: automating QSAR modeling to drive compound design. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 27(4), pp. 321-336, 2013. The full citation details ...](Pics/full.jpeg) |
2013 |
DBLP DOI BibTeX RDF |
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30 | Sergii Novotarskyi |
QSAR approaches to predict human cytochrome P450 inhibition (QSAR-basierter Ansatz zur Vorhersage der Enzymhemmung von humanem Cytochrom P450) (PDF / PS) ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2013 |
RDF |
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30 | Raghuvir R. S. Pissurlenkar, Vijay M. Khedkar, Radhakrishnan P. Iyer, Evans C. Coutinho |
Ensemble QSAR: A QSAR method based on conformational ensembles and metric descriptors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 32(10), pp. 2204-2218, 2011. The full citation details ...](Pics/full.jpeg) |
2011 |
DBLP DOI BibTeX RDF |
|
30 | Eric J. Martin, Prasenjit Mukherjee, David C. Sullivan, Johanna M. Jansen |
Profile-QSAR: A Novel meta-QSAR Method that Combines Activities across the Kinase Family To Accurately Predict Affinity, Selectivity, and Cellular Activity. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 51(8), pp. 1942-1956, 2011. The full citation details ...](Pics/full.jpeg) |
2011 |
DBLP DOI BibTeX RDF |
|
30 | Iurii Sushko |
Applicability Domain of QSAR models (Anwendbarkeitsbereich von QSAR-Modellen) (PDF / PS) ![Search on Bibsonomy](Pics/bibsonomy.png) |
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2011 |
RDF |
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30 | João Paulo Ataide Martins, Euzébio G. Barbosa, Kerly F. M. Pasqualoto, Márcia M. C. Ferreira |
LQTA-QSAR: A New 4D-QSAR Methodology. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 49(6), pp. 1428-1436, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
|
30 | Jui-Hua Hsieh, Xiang S. Wang, Denise G. Teotico, Alexander Golbraikh, Alexander Tropsha |
Differentiation of AmpC beta-lactamase binders vs. decoys using classification k NN QSAR modeling and application of the QSAR classifier to virtual screening. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 22(9), pp. 593-609, 2008. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
|
30 | Sofie Van Damme, Patrick Bultinck |
A new computer program for QSAR-analysis: ARTE-QSAR. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Chem. ![In: J. Comput. Chem. 28(11), pp. 1924-1928, 2007. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
30 | Andrzej Bak, Jaroslaw Polanski |
Modeling Robust QSAR 3: SOM-4D-QSAR with Iterative Variable Elimination IVE-PLS: Application to Steroid, Azo Dye, and Benzoic Acid Series. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 47(4), pp. 1469-1480, 2007. The full citation details ...](Pics/full.jpeg) |
2007 |
DBLP DOI BibTeX RDF |
|
30 | Osvaldo Andrade Santos-Filho, Anton J. Hopfinger |
Structure-Based QSAR Analysis of a Set of 4-Hydroxy-5, 6-dihydropyrones as Inhibitors of HIV-1 Protease: An Application of the Receptor-Dependent (RD) 4D-QSAR Formalism. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 46(1), pp. 345-354, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
|
30 | Gyanendra Pandey, Anil K. Saxena |
3D QSAR Studies on Protein Tyrosine Phosphatase 1B Inhibitors: Comparison of the Quality and Predictivity among 3D QSAR Models Obtained from Different Conformer-Based Alignments. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 46(6), pp. 2579-2590, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
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30 | Qi Shen, Jian-Hui Jiang, Jing-chao Tao, Guo-Li Shen, Ru-Qin Yu |
Modified Ant Colony Optimization Algorithm for Variable Selection in QSAR Modeling: QSAR Studies of Cyclooxygenase Inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 45(4), pp. 1024-1029, 2005. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
30 | Rafal Gieleciak, Tomasz Magdziarz, Andrzej Bak, Jaroslaw Polanski |
Modeling Robust QSAR. 1. Coding Molecules in 3D-QSAR - from a Point to Surface Sectors and Molecular Volumes. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 45(5), pp. 1447-1455, 2005. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
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30 | Craig L. Senese, Anton J. Hopfinger |
A Simple Clustering Technique To Improve QSAR Model Selection and Predictivity: Application to a Receptor Independent 4D-QSAR Analysis of Cyclic Urea Derived Inhibitors of HIV-1 Protease. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Comput. Sci. ![In: J. Chem. Inf. Comput. Sci. 43(6), pp. 2180-2193, 2003. The full citation details ...](Pics/full.jpeg) |
2003 |
DBLP DOI BibTeX RDF |
|
30 | Vellarkad N. Viswanadhan, Geoffrey A. Mueller, Subhash C. Basak, John N. Weinstein |
Comparison of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- and Multiple Linear Regression-Based QSAR Approaches: Application to 1, 4-Dihydropyridine-Based Calcium Channel Antagonists. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Comput. Sci. ![In: J. Chem. Inf. Comput. Sci. 41(3), pp. 505-511, 2001. The full citation details ...](Pics/full.jpeg) |
2001 |
DBLP DOI BibTeX RDF |
|
30 | Nikolai S. Zefirov, Vladimir A. Palyulin |
QSAR for Boiling Points of "Small" Sulfides. Are the "High-Quality Structure-Property-Activity Regressions" the Real High Quality QSAR Models? ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Comput. Sci. ![In: J. Chem. Inf. Comput. Sci. 41(4), pp. 1022-1027, 2001. The full citation details ...](Pics/full.jpeg) |
2001 |
DBLP DOI BibTeX RDF |
|
30 | Kiyoshi Hasegawa, Toshiro Kimura, Kimito Funatsu |
GA Strategy for Variable Selection in QSAR Studies: Application of GA-Based Region Selection to a 3D-QSAR Study of Acetylcholinesterase Inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Comput. Sci. ![In: J. Chem. Inf. Comput. Sci. 39(1), pp. 112-120, 1999. The full citation details ...](Pics/full.jpeg) |
1999 |
DBLP DOI BibTeX RDF |
|
30 | Alexandru T. Balaban |
Neural Networks in QSAR and Drug Design. Edited by J. Devillers. Volume 2 in the Series: Principles of QSAR and Drug Design. Academic Press: San Diego, 1996, 284 pp. ISBN 0-12-213815-5. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Comput. Sci. ![In: J. Chem. Inf. Comput. Sci. 37(3), pp. 628-629, 1997. The full citation details ...](Pics/full.jpeg) |
1997 |
DBLP DOI BibTeX RDF |
|
24 | Nathan Brown |
Chemoinformatics - an introduction for computer scientists. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ACM Comput. Surv. ![In: ACM Comput. Surv. 41(2), pp. 8:1-8:38, 2009. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
molecular modeling, drug discovery, docking, QSAR, Chemoinformatics, chemometrics |
24 | Ulrich Rückert 0002 |
Capacity Control for Partially Ordered Feature Sets. ![Search on Bibsonomy](Pics/bibsonomy.png) |
ECML/PKDD (2) ![In: Machine Learning and Knowledge Discovery in Databases, European Conference, ECML PKDD 2009, Bled, Slovenia, September 7-11, 2009, Proceedings, Part II, pp. 318-333, 2009, Springer, 978-3-642-04173-0. The full citation details ...](Pics/full.jpeg) |
2009 |
DBLP DOI BibTeX RDF |
capacity control, partially ordered features, graph mining, QSAR |
24 | Kurt De Grave, Jan Ramon, Luc De Raedt |
Active Learning for High Throughput Screening. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Discovery Science ![In: Discovery Science, 11th International Conference, DS 2008, Budapest, Hungary, October 13-16, 2008. Proceedings, pp. 185-196, 2008, Springer, 978-3-540-88410-1. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
Chemical compounds, Optimization, Active Learning, QSAR |
24 | Axel J. Soto, Rocío L. Cecchini, Gustavo E. Vazquez, Ignacio Ponzoni |
A Wrapper-Based Feature Selection Method for ADMET Prediction Using Evolutionary Computing. ![Search on Bibsonomy](Pics/bibsonomy.png) |
EvoBIO ![In: Evolutionary Computation, Machine Learning and Data Mining in Bioinformatics, 6th European Conference, EvoBIO 2008, Naples, Italy, March 26-28, 2008. Proceedings, pp. 188-199, 2008, Springer, 978-3-540-78756-3. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
hydrophobicity, Genetic Algorithms, Feature Selection, QSAR |
24 | Frank Lemke, Emilio Benfenati, Johann-Adolf Müller |
Data-driven modeling and prediction of acute toxicity of pesticide residues. ![Search on Bibsonomy](Pics/bibsonomy.png) |
SIGKDD Explor. ![In: SIGKDD Explor. 8(1), pp. 71-79, 2006. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
DEMETRA, european chemicals policy, knowledge discovery workflow, pesticide toxicity, predictive QSAR models, self-organizing modeling, model validation |
24 | Uko Maran, Sulev Sild, Paolo Mazzatorta, Mosé Casalegno, Emilio Benfenati, Mathilde Romberg |
Grid Computing for the Estimation of Toxicity: Acute Toxicity on Fathead Minnow (Pimephales promelas). ![Search on Bibsonomy](Pics/bibsonomy.png) |
GCCB ![In: Distributed, High-Performance and Grid Computing in Computational Biology , International Workshop, GCCB 2006, Eilat, Israel, January 21, 2007, Proceeding, pp. 60-74, 2006, Springer, 3-540-69841-8. The full citation details ...](Pics/full.jpeg) |
2006 |
DBLP DOI BibTeX RDF |
molecular descriptors, distributed computing, workflow, chemistry, QSAR, modelling and prediction |
18 | Gary B. Fogel, Jonathan Tran, Stephen Johnson, David Hecht |
Machine learning approaches for customized docking scores: Modeling of inhibition of Mycobacterium tuberculosis enoyl acyl carrier protein reductase. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CIBCB ![In: Proceedings of the 2010 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2010, Montreal, QC, Canada, May 2-5, 2010, pp. 1-6, 2010, IEEE, 978-1-4244-6766-2. The full citation details ...](Pics/full.jpeg) |
2010 |
DBLP DOI BibTeX RDF |
|
18 | Srinivas R. Alla, Akmal Aulia, Sunil Kumar, Rajni Garg |
Using hybrid GA-ANN to predict biological activity of HIV protease inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CIBCB ![In: Proceedings of the 2008 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology, CIBCB 2008, Sun Valley Resort, Sun Valley, Idaho, USA, September 15-17, 2008, pp. 249-255, 2008, IEEE, 978-1-4244-1778-0. The full citation details ...](Pics/full.jpeg) |
2008 |
DBLP DOI BibTeX RDF |
|
18 | Sulev Sild, Uko Maran, Mathilde Romberg, Bernd Schuller, Emilio Benfenati |
OpenMolGRID: Using Automated Workflows in GRID Computing Environment. ![Search on Bibsonomy](Pics/bibsonomy.png) |
EGC ![In: Advances in Grid Computing - EGC 2005, European Grid Conference, Amsterdam, The Netherlands, February 14-16, 2005, Revised Selected Papers, pp. 464-473, 2005, Springer, 3-540-26918-5. The full citation details ...](Pics/full.jpeg) |
2005 |
DBLP DOI BibTeX RDF |
|
18 | Saso Dzeroski, Ljupco Todorovski, Peter Ljubic |
Inductive Databases of Polynomial Equations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
DaWaK ![In: Data Warehousing and Knowledge Discovery, 6th International Conference, DaWaK 2004, Zaragoza, Spain, September 1-3, 2004, Proceedings, pp. 159-168, 2004, Springer, 3-540-22937-X. The full citation details ...](Pics/full.jpeg) |
2004 |
DBLP DOI BibTeX RDF |
|
18 | Giuseppina C. Gini, Emilio Benfenati, Daniel Boley |
Clustering and classification techniques to assess aquatic toxicity. ![Search on Bibsonomy](Pics/bibsonomy.png) |
KES ![In: Fourth International Conference on Knowledge-Based Intelligent Information Engineering Systems & Allied Technologies, KES 2000, Brighton, UK, 30 August - 1 September 2000, Proceedings, 2 Volumes, pp. 166-172, 2000, IEEE, 0-7803-6400-7. The full citation details ...](Pics/full.jpeg) |
2000 |
DBLP DOI BibTeX RDF |
|
15 | José Ramón Mora, Edgar Márquez, Noel Pérez-Pérez, Ernesto Contreras-Torres, Yunierkis Pérez-Castillo, Guillermín Agüero-Chapín, Felix Martinez-Rios, Yovani Marrero-Ponce, Stephen J. Barigye |
Rethinking the applicability domain analysis in QSAR models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 38(1), pp. 9, December 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
15 | Thomas M. Whitehead, Joel Strickland, Gareth John Conduit, Alexandre Borrel, Daniel Mucs, Irene Baskerville-Abraham |
Quantifying the Benefits of Imputation over QSAR Methods in Toxicology Data Modeling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 64(7), pp. 2624-2636, 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
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15 | Wouter Heyndrickx, Lewis H. Mervin, Tobias Morawietz, Noé Sturm, Lukas Friedrich, Adam Zalewski, Anastasia Pentina, Lina Humbeck, Martijn Oldenhof, Ritsuya Niwayama, Peter Schmidtke, Nikolas Fechner, Jaak Simm, Adam Arany, Nicolas Drizard, Rama Jabal, Arina Afanasyeva, Regis Loeb, Shlok Verma, Simon Harnqvist, Matthew Holmes, Balazs Pejo, Maria Telenczuk, Nicholas Holway, Arne Dieckmann, Nicola Rieke, Friederike Zumsande, Djork-Arné Clevert, Michael Krug, Christopher N. Luscombe, Darren V. S. Green, Peter Ertl, Peter Antal, David Marcus, Nicolas Do Huu, Hideyoshi Fuji, Stephen D. Pickett, Gergely Ács, Eric Boniface, Bernd Beck, Yax Sun, Arnaud Gohier, Friedrich Rippmann, Ola Engkvist, Andreas H. Göller, Yves Moreau, Mathieu N. Galtier, Ansgar Schuffenhauer, Hugo Ceulemans |
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 64(7), pp. 2331-2344, 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
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15 | Muhammad Nauman Akram, Muhammad Amin, B. M. Golam Kibria, Mohammad Arashi, Adewale F. Lukman, Nimra Afzal |
A new improved Liu estimator for the QSAR model with inverse Gaussian response. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Commun. Stat. Simul. Comput. ![In: Commun. Stat. Simul. Comput. 53(4), pp. 1873-1888, April 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
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15 | Iffat Habib, Tahir Ali Chohan, Talha Ali Chohan, Fakhra Batool, Umair Khurshid, Anjum Khursheed, Ali Raza, Mukhtar Ansari, Arshad Hussain, Sirajudheen Anwar, Nasser A. Awadh Ali, Hammad Saleem |
Integrated computational approaches for designing potent pyrimidine-based CDK9 inhibitors: 3D-QSAR, docking, and molecular dynamics simulations. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Chem. ![In: Comput. Biol. Chem. 108, pp. 108003, February 2024. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
15 | Supawit Phimonjit, Sutthiphon Thankam, Pawaris Techahongsa, Tipajin Thaipisutikul |
Towards Drug Discovery: A Comparative Study of Machine Learning-enhanced QSAR Prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
KST ![In: 16th International Conference on Knowledge and Smart Technology, KST 2023, Krabi, Thailand, February 28 - March 2, 2024, pp. 79-84, 2024, IEEE, 979-8-3503-7073-7. The full citation details ...](Pics/full.jpeg) |
2024 |
DBLP DOI BibTeX RDF |
|
15 | Ronghe Zhou, Yong Zhang 0022, Kai He |
A novel hybrid binary whale optimization algorithm with chameleon hunting mechanism for wrapper feature selection in QSAR classification model:A drug-induced liver injury case study. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Expert Syst. Appl. ![In: Expert Syst. Appl. 234, pp. 121015, December 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Gabriel Corrêa Veríssimo, Simone Queiroz Pantaleão, Philipe de Oliveira Fernandes, Jadson Castro Gertrudes, Thales Kronenberger, Káthia Maria Honório, Vinicius Gonçalves Maltarollo |
MASSA Algorithm: an automated rational sampling of training and test subsets for QSAR modeling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 37(12), pp. 735-754, December 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
15 | Gyoung Jin Park, Nam Sook Kang |
ADis-QSAR: a machine learning model based on biological activity differences of compounds. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 37(9), pp. 435-451, September 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
15 | Kohei Nemoto, Hiromasa Kaneko |
De Novo Direct Inverse QSPR/QSAR: Chemical Variational Autoencoder and Gaussian Mixture Regression Models. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(3), pp. 794-805, February 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Zixuan Cheng, Siaw San Hwang, Mrinal Bhave, Taufiq Rahman, Xavier Chee Wezen |
Combination of QSAR Modeling and Hybrid-Based Consensus Scoring to Identify Dual-Targeting Inhibitors of PLK1 and p38γ. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 63(21), pp. 6912-6924, November 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
15 | Markus Dablander, Thierry Hanser, Renaud Lambiotte, Garrett M. Morris |
Exploring QSAR Models for Activity-Cliff Prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2301.13644, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Zhifeng Gao, Xiaohong Ji, Guojiang Zhao, Hongshuai Wang, Hang Zheng, Guolin Ke, Linfeng Zhang |
Uni-QSAR: an Auto-ML Tool for Molecular Property Prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2304.12239, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Yuting Xu, Andy Liaw, Robert P. Sheridan, Vladimir Svetnik |
Development and Evaluation of Conformal Prediction Methods for QSAR. ![Search on Bibsonomy](Pics/bibsonomy.png) |
CoRR ![In: CoRR abs/2304.00970, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Damilola S. Bodun, Damilola A. Omoboyowa, Olaposi I. Omotuyi, Ezekiel A. Olugbogi, Toheeb A. Balogun, Chiamaka J. Ezeh, Emmanuel S. Omirin |
QSAR-based virtual screening of traditional Chinese medicine for the identification of mitotic kinesin Eg5 inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Chem. ![In: Comput. Biol. Chem. 104, pp. 107865, June 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
|
15 | Hai Duc Nguyen, Min-Sun Kim |
Identification of promising inhibitory heterocyclic compounds against acetylcholinesterase using QSAR, ADMET, biological activity, and molecular docking. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Chem. ![In: Comput. Biol. Chem. 104, pp. 107872, June 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Clayton Fernando Rencilin, Joseph Christina Rosy, Krishnan Sundar |
Generation of 2D-QSAR and pharmacophore models for fishing better anti-leishmanial therapeutics. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Int. J. Comput. Biol. Drug Des. ![In: Int. J. Comput. Biol. Drug Des. 15(4), pp. 316-335, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Piyush Kumar Yadav, Suchitra Singh, Ajay Kumar Singh |
'3D-QSAR-based, pharmacophore modelling, virtual screening, and molecular docking studies for identification of hypoxia-inducible factor-1 inhibitor with potential bioactivity. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 166, pp. 107557, November 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Goverdhan Lanka, Darakhshan Begum, Suvankar Banerjee, Nilanjan Adhikari, Yogeeswari P, Balaram Ghosh |
Pharmacophore-based virtual screening, 3D QSAR, Docking, ADMET, and MD simulation studies: An in silico perspective for the identification of new potential HDAC3 inhibitors. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 166, pp. 107481, November 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Rahul Singh, Parvin Kumar, Jayant Sindhu, Meena Devi, Ashwani Kumar, Sohan Lal, Devender Singh |
Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based QSAR modelling supported by molecular docking, molecular dynamics simulation and ADMET studies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 157, pp. 106776, May 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Markus Dablander, Thierry Hanser, Renaud Lambiotte, Garrett M. Morris |
Exploring QSAR models for activity-cliff prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Cheminformatics ![In: J. Cheminformatics 15(1), pp. 47, December 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Taoufik Akabli, Hamid Toufik, Mourad Stitou, Fatima Lamchouri |
Docking study and QSAR analysis based on the artificial neural network and multiple linear regression of novel harmine derivatives. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Int. J. Comput. Aided Eng. Technol. ![In: Int. J. Comput. Aided Eng. Technol. 18(1/2/3), pp. 190-210, 2023. The full citation details ...](Pics/full.jpeg) |
2023 |
DBLP DOI BibTeX RDF |
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15 | Antonina L. Nazarova, Aiichiro Nakano |
VLA-SMILES: Variable-Length-Array SMILES Descriptors in Neural Network-Based QSAR Modeling. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Mach. Learn. Knowl. Extr. ![In: Mach. Learn. Knowl. Extr. 4(3), pp. 715-737, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Eleonora Proia, Alessio Ragno, Lorenzo Antonini, Manuela Sabatino, Milan Mladenovic, Roberto Capobianco, Rino Ragno |
Ligand-based and structure-based studies to develop predictive models for SARS-CoV-2 main protease inhibitors through the 3d-qsar.com portal. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 36(7), pp. 483-505, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Kiril Lanevskij, Remigijus Didziapetris, Andrius Sazonovas |
Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 36(12), pp. 837-849, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Anita Rácz, Timothy B. Dunn, Dávid Bajusz, Taewon David Kim, Ramón Alain Miranda-Quintana, Károly Héberger |
Extended continuous similarity indices: theory and application for QSAR descriptor selection. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Comput. Aided Mol. Des. ![In: J. Comput. Aided Mol. Des. 36(3), pp. 157-173, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | William Bort, Daniyar Mazitov, Dragos Horvath, Fanny Bonachéra, Arkadii I. Lin, Gilles Marcou, Igor I. Baskin, Timur I. Madzhidov, Alexandre Varnek |
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(22), pp. 5471-5484, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Rino Ragno, Anna Minarini, Eleonora Proia, Lorenzo Antonini, Andrea Milelli, Vincenzo Tumiatti, Marco Fiore, Pasquale Fino, Lavinia Rutigliano, Rossella Fioravanti, Tomoaki Tahara, Elena Pacella, Antonio Greco, Gianluca Canettieri, Maria Luisa Di Paolo, Enzo Agostinelli |
Bovine Serum Amine Oxidase and Polyamine Analogues: Chemical Synthesis and Biological Evaluation Integrated with Molecular Docking and 3-D QSAR Studies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(16), pp. 3910-3927, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Thereza A. Soares, Ariane Nunes-Alves, Angelica Mazzolari, Fiorella Ruggiu, Guo-Wei Wei 0001, Kenneth M. Merz Jr. |
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods. ![Search on Bibsonomy](Pics/bibsonomy.png) |
J. Chem. Inf. Model. ![In: J. Chem. Inf. Model. 62(22), pp. 5317-5320, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | María Virginia Sabando, Ignacio Ponzoni, Evangelos E. Milios, Axel J. Soto |
Using molecular embeddings in QSAR modeling: does it make a difference? ![Search on Bibsonomy](Pics/bibsonomy.png) |
Briefings Bioinform. ![In: Briefings Bioinform. 23(1), 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Fahimeh Motamedi, Horacio Pérez Sánchez, Alireza Mehridehnavi, Afshin Fassihi, Fahimeh Ghasemi |
Accelerating Big Data Analysis through LASSO-Random Forest Algorithm in QSAR Studies. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Bioinform. ![In: Bioinform. 38(2), pp. 469-475, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Xiaoying Song, Li Chai 0001, Jingxin Zhang 0001 |
Graph Signal Processing Approach to QSAR/QSPR Model Learning of Compounds. ![Search on Bibsonomy](Pics/bibsonomy.png) |
IEEE Trans. Pattern Anal. Mach. Intell. ![In: IEEE Trans. Pattern Anal. Mach. Intell. 44(4), pp. 1963-1973, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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15 | Asmaa Raafat, Samar Mowafy, Sahar M. Abouseri, Marwa A. Fouad, Nahla A. Farag |
Lead generation of cysteine based mesenchymal epithelial transition (c-Met) kinase inhibitors: Using structure-based scaffold hopping, 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamics simulation. ![Search on Bibsonomy](Pics/bibsonomy.png) |
Comput. Biol. Medicine ![In: Comput. Biol. Medicine 146, pp. 105526, 2022. The full citation details ...](Pics/full.jpeg) |
2022 |
DBLP DOI BibTeX RDF |
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