Search results for "QSAR"

Hits ?▲	Authors	Title	Venue	Year	Link	Author keywords
3	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.	Journal of Computer-Aided Molecular Design	2009	DBLP DOI BibTeX RDF	3D-QSAR, CoMFA, CoMSIA, GSK-3, Maleimides, Docking
3	Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	A Tool for the Calculation of Molecular Descriptors in the Development of QSAR Models.	ICCSA	2008	DBLP DOI BibTeX RDF	Molecular descriptors, Java, QSAR, Computational Chemistry
3	Guo-Zheng Li, Hao-Hua Meng, Mary Qu Yang, Jack Y. Yang	Asymmetric Bagging and Feature Selection for Activities Prediction of Drug Molecules.	IMSCCS	2007	DBLP DOI BibTeX RDF	Feature Selection, Ensemble Learning, Bagging, QSAR, QSAR
3	Uko Maran, Sulev Sild	QSAR Modeling of Genotoxicity on Non-congeneric Sets of Organic Compounds.	Artif. Intell. Rev.	2003	DBLP DOI BibTeX RDF	Ames test, forward selection, molecular descriptors, mutagenicity, multi-linear regression, quantum chemical descriptors, neural network, QSAR
2	Peng Zhou, 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.	Journal of Computer-Aided Molecular Design	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
2	Kazuya Nakao, Masaaki Fujikawa, Ryo Shimizu, Miki Akamatsu	QSAR application for the prediction of compound permeability with in silico descriptors in practical use.	Journal of Computer-Aided Molecular Design	2009	DBLP DOI BibTeX RDF	PAMPA, Log P, pK a, PSA, Caco-2, QSAR
2	Riccardo Cardin, Lisa Michielan, Stefano Moro, Alessandro Sperduti	PCA-Based Representations of Graphs for Prediction in QSAR Studies.	ICANN	2009	DBLP DOI BibTeX RDF	PCA for graphs, prediction on structured domains, supervised learning
2	Kirandeep Kaur, Tanaji T. Talele	Structure-based CoMFA and CoMSIA study of indolinone inhibitors of PDK1.	Journal of Computer-Aided Molecular Design	2009	DBLP DOI BibTeX RDF	3D QSAR, CoMFA, CoMSIA, Indolinone, PDK1
2	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.	ICCS	2008	DBLP DOI BibTeX RDF	Influenza A, ion-channel inhibition, antiviral drugs, cage compounds, QSAR
2	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.	CIBCB	2008	DBLP DOI BibTeX RDF
2	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.	FBIT	2007	DBLP DOI BibTeX RDF
2	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.	FBIT	2007	DBLP DOI BibTeX RDF
2	Changjian Huang, Mark J. Embrechts, Nagamani Sukumar, Curt M. Breneman	Data Fusion and Auto-fusion for Quantitative Structure-Activity Relationship (QSAR).	ICANN	2007	DBLP DOI BibTeX RDF
2	Yubin Ji, Ran Tian, Wenhan Lin	QSAR and Molecular Docking Study of a Series of Combretastatin Analogues Tubulin Inhibitors.	LSMS	2007	DBLP DOI BibTeX RDF
2	Marian Viorel Craciun, Adina Cocu, Luminita Dumitriu, Cristina Segal	A Hybrid Feature Selection Algorithm for the QSAR Problem.	International Conference on Computational Science	2006	DBLP DOI BibTeX RDF
2	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.	EvoWorkshops	2005	DBLP DOI BibTeX RDF
2	Zhiwei Wang, Gregory L. Durst, Russell C. Eberhart, Donald B. Boyd, Zina Ben-Miled	Particle Swarm Optimization and Neural Network Application for QSAR.	IPDPS	2004	DBLP DOI BibTeX RDF
2	Alessio Micheli, Filippo Portera, Alessandro Sperduti	QSAR/QSPR Studies by Kernel Machines, Recursive Neural Networks and Their Integration.	WIRN	2003	DBLP DOI BibTeX RDF
1	Mohsen Shahlaei, Armin Madadkar-Sobhani, Lotfollah Saghaie, Afshin Fassihi	Application of an expert system based on Genetic Algorithm-Adaptive Neuro-Fuzzy Inference System (GA-ANFIS) in QSAR of cathepsin K inhibitors.	Expert Syst. Appl.	2012	DBLP DOI BibTeX RDF
1	Alla P. Toropova, Andrey A. Toropov, A. Lombardo, Alessandra Roncaglioni, Emilio Benfenati, Giuseppina C. Gini	Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas).	Journal of Computational Chemistry	2012	DBLP DOI BibTeX RDF
1	Richard D. Cramer	The inevitable QSAR renaissance.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Razieh Sabet, Afshin Fassihi, Bahram Hemmateenejad, Lotfollah Saghaeie, Ramin Miri, Maryam Gholami	Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approach.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Yufeng J. Tseng, Anton J. Hopfinger, Emilio Xavier Esposito	The great descriptor melting pot: mixing descriptors for the common good of QSAR models.	Journal of Computer-Aided Molecular Design	2012	DBLP DOI BibTeX RDF
1	Qi Liu, Han Zhou, Lin Liu, Xi Chen, Ruixin Zhu, Zhi-Wei Cao	Multi-target QSAR Modelling in the Analysis and Design of HIV-HCV Co-Inhibitors : An In-silico Study.	BMC Bioinformatics	2011	DBLP DOI BibTeX RDF
1	Yang Yang, Tian Lin, Xiao L. Weng, Jawwad A. Darr, Xue Z. Wang	Data flow modeling, data mining and QSAR in high-throughput discovery of functional nanomaterials.	Computers & Chemical Engineering	2011	DBLP DOI BibTeX RDF
1	Ahmed Mutanabbi Abdula, Reema Abu Khalaf, Mohammad S. Mubarak, Mutasem O. Taha	Discovery of new beta-D-galactosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	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.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Partha Pratim Roy 0002, Simona Kovarich, Paola Gramatica	QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles.	Journal of Computational Chemistry	2011	DBLP DOI BibTeX RDF
1	Richard D. Cramer	Rethinking 3D-QSAR.	Journal of Computer-Aided Molecular Design	2011	DBLP DOI BibTeX RDF
1	Corwin Hansch	The advent and evolution of QSAR at Pomona College.	Journal of Computer-Aided Molecular Design	2011	DBLP DOI BibTeX RDF
1	Dongsheng Cao, Yizeng Liang, Qingsong Xu, Yifeng Yun, Hongdong Li	Toward better QSAR/QSPR modeling: simultaneous outlier detection and variable selection using distribution of model features.	Journal of Computer-Aided Molecular Design	2011	DBLP DOI BibTeX RDF
1	Toshio Fujita	In memoriam Professor Corwin Hansch: birth pangs of QSAR before 1961.	Journal of Computer-Aided Molecular Design	2011	DBLP DOI BibTeX RDF
1	Yvonne C. Martin, Terry R. Stouch	In tribute to Corwin Hansch, father of QSAR.	Journal of Computer-Aided Molecular Design	2011	DBLP DOI BibTeX RDF
1	William W. L. Wong, Forbes J. Burkowski	Using Kernel Alignment to Select Features of Molecular Descriptors in a QSAR Study.	IEEE/ACM Trans. Comput. Biology Bioinform.	2011	DBLP DOI BibTeX RDF
1	Zhaoyan Hou, Yuhong Xiang, Yanbo Wei, Caihong Zhao, Zhuoyong Zhang	3D-QSAR and 3D-QSSR studies on a series of HDAC2 inhibitors using Topomer CoMFA.	BMEI	2011	DBLP DOI BibTeX RDF
1	Jiwei Hu, Xianfei Huang	A QSAR study on neurotrophic activities of α-ketothiolester derivatives.	ICNC	2011	DBLP DOI BibTeX RDF
1	Edward W. Lowe, Nils Woetzel, Jens Meiler	Poster: GPU-accelerated artificial neural network for QSAR modeling.	ICCABS	2011	DBLP DOI BibTeX RDF
1	Francesco Archetti, Ilaria Giordani, Leonardo Vanneschi	Genetic programming for QSAR investigation of docking energy.	Appl. Soft Comput.	2010	DBLP DOI BibTeX RDF
1	R. Sumi Pandian, K. Hemavathi, R. Jayapradha, R. Seenivasagam	In-silico analysis and QSAR studies of tacrine hybrids with ubiquitin ligase on Alzheimer's disease.	IJBRA	2010	DBLP DOI BibTeX RDF
1	Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Danuta Leszczynska, Jerzy Leszczynski	SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Dong-Sheng Cao, Yi-Zeng Liang, Qing-Song Xu, Hong-Dong Li, Xian Chen	A new strategy of outlier detection for QSAR/QSPR.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Jingheng Wu, Juan Mei, Sixiang Wen, Siyan Liao, Jincan Chen, Yong Shen	A self-adaptive genetic algorithm-artificial neural network algorithm with leave-one-out cross validation for descriptor selection in QSAR study.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica	A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Feng Fan, Jiagao Cheng, Zhong Li, Xiaoyong Xu, Xuhong Qian	Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Francisco J. Prado-Prado, Florencio M. Ubeira, Fernanda Borges, Humberto González Díaz	Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks.	Journal of Computational Chemistry	2010	DBLP DOI BibTeX RDF
1	Yongbo Hu, Raymond J. Unwalla, R. Aldrin Denny, Jack Bikker, Li Di, Christine Humblet	Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Yvonne C. Martin	Tautomerism, Hammett sigma, and QSAR.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Prabu Manoharan, R. S. K. Vijayan, Nanda Ghoshal	Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Prashant Revan Murumkar, Vishal Prakash Zambre, Mange Ram Yadav	Development of predictive pharmacophore model for in silico screening, and 3D QSAR CoMFA and CoMSIA studies for lead optimization, for designing of potent tumor necrosis factor alpha converting enzyme inhibitors.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Åsmund Rinnan, Niels Johan Christensen, Søren Balling Engelsen	How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Ping Lan, Mei-Qi Xie, Yue-Mei Yao, Wan-Na Chen, Wei-Min Chen	3D-QSAR studies and molecular docking on [5-(4-amino-1H-benzoimidazol-2-yl)-furan-2-yl]-phosphonic acid derivatives as fructose-1, 6-biphophatase inhibitors.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Abrar Hussain, James L. Melville, Jonathan D. Hirst	Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Jae Yoon Chung, Hwan Won Chung, Seung Joo Cho, Jung-Mi Hah, Art E. Cho	QM/MM based 3D QSAR models for potent B-Raf inhibitors.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Ajay N. Jain	QMOD: physically meaningful QSAR.	Journal of Computer-Aided Molecular Design	2010	DBLP DOI BibTeX RDF
1	Zhuoyong Zhang, Yuhong Xiang, Liying An	QSAR studies of hallucinogenic phenylalkylamines by using neural network and support vector machine approaches.	ICNC	2010	DBLP DOI BibTeX RDF
1	Weizhong Fu, Yuntao Zhang, Zhengjun Cheng	Improved gene expression programming and its application to QSAR.	ICNC	2010	DBLP DOI BibTeX RDF
1	Jagdish C. Patra, Kenny H. K. Chua	Neural network based drug design for diabetes mellitus using QSAR with 2D and 3D descriptors.	IJCNN	2010	DBLP DOI BibTeX RDF
1	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.	CIBCB	2010	DBLP DOI BibTeX RDF
1	Ebrahim Barzegari Asadabadi, Parviz Abdolmaleki, Seyyed Mohsen Hosseini Barkooie, Samad Jahandideh, Mohammad Ali Rezaei	A combinatorial feature selection approach to describe the QSAR of dual site inhibitors of acetylcholinesterase.	Comp. in Bio. and Med.	2009	DBLP DOI BibTeX RDF
1	Qin Yang, Wen-Cong Lu, Xu Liu, Tian Hong Gu	Support Vector Regression based QSAR of anti-Haemophilus Influenzae activity of orally administered cephalosporins.	I. J. Functional Informatics and Personalised Medicine	2009	DBLP DOI BibTeX RDF
1	Giuseppina C. Gini, Tushar Garg, Marco Stefanelli	Ensembling Regression Models to Improve their Predictivity: a Case Study in QSAR (Quantitative Structure Activity Relationships) with Computational Chemometrics.	Applied Artificial Intelligence	2009	DBLP DOI BibTeX RDF
1	Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Zong-Wen Pang, Li-Qin Du, Kuo-Chen Chou	Fragment-based quantitative structure-activity relationship (FB-QSAR) for fragment-based drug design.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Bahram Hemmateenejad, Ahmad R. Mehdipour, Ramin Miri, Mojtaba Shamsipur	Application of MOLMAP approach for QSAR modeling of various biological activities using substituent electronic descriptors.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Nitin S. Sapre, Swagata Gupta, Nilanjana Pancholi, Neelima Sapre	A group center overlap based approach for "3D QSAR" studies on TIBO derivatives.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Sofie Van Damme, Patrick Bultinck	Conceptual DFT properties-based 3D QSAR: Analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Indrani Mitra, Kunal Roy, Achintya Saha	QSAR of antilipid peroxidative activity of substituted benzodioxoles using chemometric tools.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Jagdish Chandra Patra, Onkar Singh	Artificial neural networks-based approach to design ARIs using QSAR for diabetes mellitus.	Journal of Computational Chemistry	2009	DBLP DOI BibTeX RDF
1	Pubalee Sarmah, Ramesh C. Deka	DFT-based QSAR and QSPR models of several cis-platinum complexes: solvent effect.	Journal of Computer-Aided Molecular Design	2009	DBLP DOI BibTeX RDF
1	Luminita Dumitriu	On Association Rule Mining for the QSAR Problem.	Encyclopedia of Data Warehousing and Mining	2009	DBLP BibTeX RDF
1	David Hecht, Mars Cheung, Gary B. Fogel	Docking scores and QSAR using evolved neural networks for the Pan-inhibition of wild-type and mutant PfDHFR by cycloguanil derivatives.	IEEE Congress on Evolutionary Computation	2009	DBLP DOI BibTeX RDF
1	Eddie Y. T. Ma, Stefan C. Kremer	Neural Grammar Networks in QSAR Chemistry.	BIBM	2009	DBLP DOI BibTeX RDF
1	Nathan Brown	Chemoinformatics - an introduction for computer scientists.	ACM Comput. Surv.	2009	DBLP DOI BibTeX RDF	molecular modeling, drug discovery, docking, QSAR, Chemoinformatics, chemometrics
1	Ulrich Rückert 0002	Capacity Control for Partially Ordered Feature Sets.	ECML/PKDD	2009	DBLP DOI BibTeX RDF	capacity control, partially ordered features, graph mining, QSAR
1	Tian-Yu Liu, Guo-Zheng Li, Jack Y. Yang, Mary Qu Yang	Feature selection for the imbalanced QSAR problems by using EasyEnsemble.	I. J. Computational Biology and Drug Design	2008	DBLP DOI BibTeX RDF
1	David Hecht, Mars Cheung, Gary B. Fogel	QSAR using evolved neural networks for the inhibition of mutant PfDHFR by pyrimethamine derivatives.	Biosystems	2008	DBLP DOI BibTeX RDF
1	Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Li-Qin Du, Kuo-Chen Chou	Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR).	Journal of Computational Chemistry	2008	DBLP DOI BibTeX RDF
1	Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica	QSAR study of malonyl-CoA decarboxylase inhibitors using GA-MLR and a new strategy of consensus modeling.	Journal of Computational Chemistry	2008	DBLP DOI BibTeX RDF
1	Maykel Cruz-Monteagudo, Fernanda Borges, M. Natália D. S. Cordeiro	Desirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles.	Journal of Computational Chemistry	2008	DBLP DOI BibTeX RDF
1	Santiago Vilar, Humberto González Díaz, Lourdes Santana, Eugenio Uriarte	QSAR model for alignment-free prediction of human breast cancer biomarkers based on electrostatic potentials of protein pseudofolding HP-lattice networks.	Journal of Computational Chemistry	2008	DBLP DOI BibTeX RDF
1	Juan A. Castillo-Garit, Yovani Marrero-Ponce, Francisco Torrens, Ramón García-Domenech, Vicente Romero-Zaldivar	Bond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification.	Journal of Computational Chemistry	2008	DBLP DOI BibTeX RDF
1	Irene Luque Ruiz, Manuel Urbano-Cuadrado, Miguel Ángel Gómez-Nieto	Improving the Development of QSAR Prediction Models with the use of Approximate Similarity Approach.	Engineering Letters	2008	DBLP BibTeX RDF
1	Malakhat A. Turabekova, Bakhtiyor F. Rasulev, Mikhail G. Levkovich, Nasrulla D. Abdullaev, Jerzy Leszczynski	Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels: AM1/DFT electronic structure investigations and QSAR studies.	Computational Biology and Chemistry	2008	DBLP DOI BibTeX RDF
1	Luminita Dumitriu, Marian Viorel Craciun, Adina Cocu, Cristina Segal	Pre-processing Techniques for the QSAR Problem.	New Trends in Multimedia and Network Information Systems	2008	DBLP DOI BibTeX RDF
1	Adina Cocu, Luminita Dumitriu, Marian Viorel Craciun, Cristina Segal	A Hybrid Approach for Data Preprocessing in the QSAR Problem.	KES	2008	DBLP DOI BibTeX RDF	toxicology, knowledge representation, prediction, knowledge discovery
1	Kurt De Grave, Jan Ramon, Luc De Raedt	Active Learning for High Throughput Screening.	Discovery Science	2008	DBLP DOI BibTeX RDF	Chemical compounds, Optimization, Active Learning, QSAR
1	Axel J. Soto, Rocío L. Cecchini, Gustavo E. Vazquez, Ignacio Ponzoni	A Wrapper-Based Feature Selection Method for ADMET Prediction Using Evolutionary Computing.	EvoBIO	2008	DBLP DOI BibTeX RDF	hydrophobicity, Genetic Algorithms, Feature Selection, QSAR
1	Srinivas R. Alla, Akmal Aulia, Sunil Kumar, Rajni Garg	Using hybrid GA-ANN to predict biological activity of HIV protease inhibitors.	CIBCB	2008	DBLP DOI BibTeX RDF
1	Wei Li, Yannan Zhao, Yixu Song, Zehong Yang	COX-2 activity prediction in Chinese medicine using neural network based ensemble learning methods.	IJCNN	2008	DBLP DOI BibTeX RDF
1	Humberto González Díaz, Francisco J. Prado-Prado	Unified QSAR and network-based computational chemistry approach to antimicrobials, part 1: Multispecies activity models for antifungals.	Journal of Computational Chemistry	2007	DBLP DOI BibTeX RDF
1	Wei-Qi Lin, Jian-Hui Jiang, Yan-Ping Zhou, Hai-Long Wu, Guo-Li Shen, Ru-Qin Yu	Support vector machine based training of multilayer feedforward neural networks as optimized by particle swarm algorithm: Application in QSAR studies of bioactivity of organic compounds.	Journal of Computational Chemistry	2007	DBLP DOI BibTeX RDF
1	Manuel Urbano-Cuadrado, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	QSAR models based on isomorphic and nonisomorphic data fusion for predicting the blood brain barrier permeability.	Journal of Computational Chemistry	2007	DBLP DOI BibTeX RDF
1	Congyi Zhou, Changming Nie, Shan Li, Zhonghai Li	A novel semi-empirical topological descriptor Nt and the application to study on QSPR/QSAR.	Journal of Computational Chemistry	2007	DBLP DOI BibTeX RDF
1	Sofie Van Damme, Patrick Bultinck	A new computer program for QSAR-analysis: ARTE-QSAR.	Journal of Computational Chemistry	2007	DBLP DOI BibTeX RDF
1	Andrey A. Toropov, Emilio Benfenati	SMILES as an alternative to the graph in QSAR modelling of bee toxicity.	Computational Biology and Chemistry	2007	DBLP DOI BibTeX RDF
1	Emre Karakoç, Süleyman Cenk Sahinalp, Artem Cherkasov	Comparative QSAR Analysis of Bacterial-, Fungalplant- and Human Metabolites.	Pacific Symposium on Biocomputing	2007	DBLP BibTeX RDF
1	Guo-Zheng Li, Dan Li, Wen-Cong Lu, Jack Y. Yang, Mary Qu Yang	Feature Selection for Co-Training: A QSAR Study.	IC-AI	2007	DBLP BibTeX RDF
1	Irene Luque Ruiz, Manuel Urbano-Cuadrado, Miguel Ángel Gómez-Nieto	Advantages of the Approximate Similarity Approach in the QSAR Prediction of Ligand Activities for Alzheimer Disease Detection.	World Congress on Engineering	2007	DBLP BibTeX RDF
1	Y. D. Aher, P. Garg	QSAR modeling of CCR5 receptor antagonists using artificial neural network.	Artificial Intelligence and Applications	2007	DBLP BibTeX RDF
1	Jesse Davis, Vítor Santos Costa, Soumya Ray, David Page	An integrated approach to feature invention and model construction for drug activity prediction.	ICML	2007	DBLP DOI BibTeX RDF
1	Zhen Xi, Zhihong Yu, Congwei Niu, Shurong Ban, Guangfu Yang	Development of a general quantum-chemical descriptor for steric effects: Density functional theory based QSAR study of herbicidal sulfonylurea analogues.	Journal of Computational Chemistry	2006	DBLP DOI BibTeX RDF