Search results for "QSAR"

Hits ?▲	Authors	Title	Venue	Year	Link
15	Moritz Walter, Luke N. Allen, Antonio de la Vega de León, Samuel J. Webb, Valerie J. Gillet	Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction.	J. Cheminformatics	2022	DBLP DOI BibTeX RDF
15	Zonghuang Xu	QSAR and ADMET Prediction Model of ERα Activity for Anti-breast Cancer Drug Candidates.		2022	DOI RDF
15	Irfanul Arifa, Annisa Aditsania, Isman Kurniawan	The Implementation of Genetic Algorithm-Ensemble Learning on QSAR Study of Diacylglycerol Acyltransferase-1(DGAT1) Inhibitors as Anti-diabetes.	DaSET	2022	DBLP DOI BibTeX RDF
15	Jianshen Zhu, Kazuya Haraguchi, Hiroshi Nagamochi, Tatsuya Akutsu	Adjustive Linear Regression and Its Application to the Inverse QSAR.	BIOINFORMATICS	2022	DBLP DOI BibTeX RDF
15	Xiali Li, Yandong Chen, Licheng Wu	QSAR for anti-ERα compounds using sparrow search algorithm optimized BP neural network.	COMPSAC	2022	DBLP DOI BibTeX RDF
15	Wentao Gao, Ziyi Huang, Hao Zhang, Jianfeng Lu 0004	Anti-breast Cancer Drug Design and ADMET Prediction of ERa Antagonists Based on QSAR Study.	ICIC (2)	2022	DBLP DOI BibTeX RDF
15	Chandrasekhar Gopalakrishnan, Caixia Xu, Yanran Li, Vinutha Anandhan, Sanjay Gangadharan, Meshach Paul, Chandra Sekar Ponnusamy, Rajasekaran Ramalingam, Pengyong Han, Zhengwei Li	Elucidating Quantum Semi-empirical Based QSAR, for Predicting Tannins' Anti-oxidant Activity with the Help of Artificial Neural Network.	ICIC (2)	2022	DBLP DOI BibTeX RDF
15	Charifa Laghridat, Ilham Mounir, Mohamed Essalih	Understanding changes in the structure of complex networks using QSAR/QSPR.	ISIVC	2022	DBLP DOI BibTeX RDF
15	Hamed Haghshenas, Bita Kaviani, Monireh Firouzeh, Hossein Tavakol	Developing a variation of 3D-QSAR/MD method in drug design.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
15	Ridha Ben Said, Riadh Hanachi, Seyfeddine Rahali, Mohammed A. M. Alkhalifah, Faisal Alresheedi, Bahoueddine Tangour, Majdi Hochlaf	Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR modeling using quantum-chemical descriptors.	J. Comput. Chem.	2021	DBLP DOI BibTeX RDF
15	Akinori Sato, Tomoyuki Miyao, Swarit Jasial, Kimito Funatsu	Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
15	Alicia Rosell-Hidalgo, Luke Young, Anthony L. Moore, Taravat Ghafourian	QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
15	Vasyl V. Kovalishyn, Volodymyr Zyabrev, Maryna V. Kachaeva, Kostiantyn Ziabrev, Kathy Keith, Emma Harden, Caroll Hartline, Scott H. James, Volodymyr Brovarets	Design of new imidazole derivatives with anti-HCMV activity: QSAR modeling, synthesis and biological testing.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
15	Ki Hwan Kim	Outliers in SAR and QSAR: 3. Importance of considering the role of water molecules in protein-ligand interactions and quantitative structure-activity relationship studies.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
15	David T. Stanton, Jennifer R. Baker, Adam McCluskey, Stefan Paula	Development and interpretation of a QSAR model for in vitro breast cancer (MCF-7) cytotoxicity of 2-phenylacrylonitriles.	J. Comput. Aided Mol. Des.	2021	DBLP DOI BibTeX RDF
15	Omar Casanova-Alvarez, Aliuska Morales Helguera, Miguel Ángel Cabrera-Pérez, Reinaldo Molina Ruiz, Christophe Molina	A Novel Automated Framework for QSAR Modeling of Highly Imbalanced Leishmania High-Throughput Screening Data.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
15	Peng Zhou 0003, Qian Liu, Ting Wu, Qingqing Miao, Shuyong Shang, Heyi Wang, Zheng Chen, Shaozhou Wang, Heyan Wang	Systematic Comparison and Comprehensive Evaluation of 80 Amino Acid Descriptors in Peptide QSAR Modeling.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
15	Nezrina Mihovic, Nevena Tomasevic, Sanja Matic, Marina M. Mitrovic, Danijela A. Kostic, Manuela Sabatino, Lorenzo Antonini, Rino Ragno, Milan Mladenovic	Human Estrogen Receptor α Antagonists. Part 1: 3-D QSAR-Driven Rational Design of Innovative Coumarin-Related Antiestrogens as Breast Cancer Suppressants through Structure-Based and Ligand-Based Studies.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
15	Eric J. Martin, Xiang-Wei Zhu	Collaborative Profile-QSAR: A Natural Platform for Building Collaborative Models among Competing Companies.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
15	Dmitry V. Zankov, Mariia Matveieva, Aleksandra V. Nikonenko, Ramil I. Nugmanov, Igor I. Baskin, Alexandre Varnek, Pavel G. Polishchuk, Timur I. Madzhidov	QSAR Modeling Based on Conformation Ensembles Using a Multi-Instance Learning Approach.	J. Chem. Inf. Model.	2021	DBLP DOI BibTeX RDF
15	Zhenxing Wu, Dejun Jiang 0002, Chang-Yu Hsieh, Guangyong Chen, Ben Liao, Dong-Sheng Cao 0001, Tingjun Hou	Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method.	Briefings Bioinform.	2021	DBLP DOI BibTeX RDF
15	Yu-Liang Wang, Fan Wang, Xing-Xing Shi, Chen-Yang Jia, Feng-Xu Wu, Ge-Fei Hao, Guangfu Yang	Cloud 3D-QSAR: a web tool for the development of quantitative structure-activity relationship models in drug discovery.	Briefings Bioinform.	2021	DBLP DOI BibTeX RDF
15	Li Fu, Zi-Yi Yang, Zhi-Jiang Yang, Ming-Zhu Yin, Ai-Ping Lu, Xiang Chen, Shao Liu, Tingjun Hou, Dong-Sheng Cao 0001	QSAR-assisted-MMPA to expand chemical transformation space for lead optimization.	Briefings Bioinform.	2021	DBLP DOI BibTeX RDF
15	María Virginia Sabando, Ignacio Ponzoni, Evangelos E. Milios, Axel J. Soto	Using Molecular Embeddings in QSAR Modeling: Does it Make a Difference?	CoRR	2021	DBLP BibTeX RDF
15	Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao 0013, Hiroshi Nagamochi, Tatsuya Akutsu	An Inverse QSAR Method Based on Linear Regression and Integer Programming.	CoRR	2021	DBLP BibTeX RDF
15	Yaqin Li, Yongjin Xu, Yi Yu	CRNNTL: convolutional recurrent neural network and transfer learning for QSAR modelling.	CoRR	2021	DBLP BibTeX RDF
15	Larysa Metelytsia, Maria M. Trush, Vasyl V. Kovalishyn, Diana M. Hodyna, Maryna V. Kachaeva, Volodymyr Brovarets, Stepan Pilyo, Volodymyr V. Sukhoveev, Serhii A. Tsyhankov, Volodymyr Blagodatnyi, Ivan Semenyuta	1, 3-Oxazole derivatives of cytisine as potential inhibitors of glutathione reductase of Candida spp.: QSAR modeling, docking analysis and experimental study of new anti-Candida agents.	Comput. Biol. Chem.	2021	DBLP DOI BibTeX RDF
15	Meenakshi Duhan, Parvin Kumar, Jayant Sindhu, Rahul Singh, Meena Devi, Ashwani Kumar, Ramesh Kumar, Sohan Lal	Exploring biological efficacy of novel benzothiazole linked 2, 5-disubstituted-1, 3, 4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies.	Comput. Biol. Medicine	2021	DBLP DOI BibTeX RDF
15	Ahmed Adebayo Ishola, Oluwaseye Adedirin, Tanuja Joshi, Subhash Chandra	QSAR modeling and pharmacoinformatics of SARS coronavirus 3C-like protease inhibitors.	Comput. Biol. Medicine	2021	DBLP DOI BibTeX RDF
15	Yoshiyuki Kobayashi, Kenichi Yoshida	Development of QSAR models for prediction of fish bioconcentration factors using physicochemical properties and molecular descriptors with machine learning algorithms.	Ecol. Informatics	2021	DBLP DOI BibTeX RDF
15	Agnieszka Gajewicz-Skretna, Supratik Kar, Magdalena Piotrowska, Jerzy Leszczynski	The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
15	Scott S. Kolmar, Christopher M. Grulke	The effect of noise on the predictive limit of QSAR models.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
15	Dingyan Wang, Jie Yu, Lifan Chen, Xutong Li, Hualiang Jiang, Kaixian Chen, Mingyue Zheng, Xiaomin Luo	A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
15	Mariia Matveieva, Pavel G. Polishchuk	Benchmarks for interpretation of QSAR models.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
15	Zi-Yi Yang, Li Fu, Ai-Ping Lu, Shao Liu, Tingjun Hou, Dong-Sheng Cao 0001	Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.	J. Cheminformatics	2021	DBLP DOI BibTeX RDF
15	Yanhong Lin, Jing Wang 0088, Xiaolin Li, Yuanzi Zhang, Shiguo Huang	An Improved Artificial Bee Colony for Feature Selection in QSAR.	Algorithms	2021	DBLP DOI BibTeX RDF
15	Nilima R. Das, P. Ganga Raju Achary, S. C. Rai	QSAR and Molecular Docking Studies for the Inhibition of MAPK Interacting Kinase.	OCIT	2021	DBLP DOI BibTeX RDF
15	Kouki Tanaka, Jianshen Zhu, Naveed Ahmed Azam, Kazuya Haraguchi, Liang Zhao 0013, Hiroshi Nagamochi, Tatsuya Akutsu	An Inverse QSAR Method Based on Decision Tree and Integer Programming.	ICIC (2)	2021	DBLP DOI BibTeX RDF
15	Chandrasekhar Gopalakrishnan, Caixia Xu, Pengyong Han, Rajasekaran Ramalingam, Zhengwei Li	Delineating QSAR Descriptors to Explore the Inherent Properties of Naturally Occurring Polyphenols, Responsible for Alpha-Synuclein Amyloid Disaggregation Scheming Towards Effective Therapeutics Against Parkinson's Disorder.	ICIC (3)	2021	DBLP DOI BibTeX RDF
15	Dan Wang, Junjie Wang, Chaochao Yang, Yongqiang Ren	Simulating QSAR Model of ERa Bioactivity by Statistics and Machine Learning.	ICEA	2021	DBLP DOI BibTeX RDF
15	Jurica Levatic, Michelangelo Ceci, Tomaz Stepisnik, Saso Dzeroski, Dragi Kocev	Semi-supervised regression trees with application to QSAR modelling.	Expert Syst. Appl.	2020	DBLP DOI BibTeX RDF
15	Kader Sahin, Emin Saripinar	A novel hybrid method named electron conformational genetic algorithm as a 4D QSAR investigation to calculate the biological activity of the tetrahydrodibenzazosines.	J. Comput. Chem.	2020	DBLP DOI BibTeX RDF
15	Prasannavenkatesh Durai, Young-Joon Ko, Cheol-Ho Pan, Keunwan Park	Evolutionary chemical binding similarity approach integrated with 3D-QSAR method for effective virtual screening.	BMC Bioinform.	2020	DBLP DOI BibTeX RDF
15	Phyo Phyo Kyaw Zin, Alexandre Borrel, Denis Fourches	Benchmarking 2D/3D/MD-QSAR Models for Imatinib Derivatives: How Far Can We Predict?	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
15	Yusuf Serhat Is, Busecan Aksoydan, Murat Senturk, Mine Yurtsever, Serdar Durdagi	Integrated Binary QSAR-Driven Virtual Screening and In Vitro Studies for Finding Novel hMAO-B-Selective Inhibitors.	J. Chem. Inf. Model.	2020	DBLP DOI BibTeX RDF
15	Qingyang Ding, Siyu Hou, Songpeng Zu, Yonghui Zhang, Shao Li	VISAR: an interactive tool for dissecting chemical features learned by deep neural network QSAR models.	Bioinform.	2020	DBLP DOI BibTeX RDF
15	Angela Serra, Serli Önlü, Paola Festa, Vittorio Fortino, Dario Greco	MaNGA: a novel multi-niche multi-objective genetic algorithm for QSAR modelling.	Bioinform.	2020	DBLP DOI BibTeX RDF
15	William McCorkindale, Carl Poelking, Alpha A. Lee	Investigating 3D Atomic Environments for Enhanced QSAR.	CoRR	2020	DBLP BibTeX RDF
15	Qingxiu He, Chu Han, Guangping Li 0006, Haiqiong Guo, Yuxuan Wang, Yong Hu, Zhihua Lin, Yuanqiang Wang	In silico design novel (5-imidazol-2-yl-4-phenylpyrimidin-2-yl)[2-(2-pyridylamino)ethyl]amine derivatives as inhibitors for glycogen synthase kinase 3 based on 3D-QSAR, molecular docking and molecular dynamics simulation.	Comput. Biol. Chem.	2020	DBLP DOI BibTeX RDF
15	Mohammed Afzal Azam, Janarthanan Thathan, Srikanth Jupudi	Pharmacophore modeling, atom based 3D-QSAR, molecular docking and molecular dynamics studies on Escherichia coli ParE inhibitors.	Comput. Biol. Chem.	2020	DBLP DOI BibTeX RDF
15	Sevinç Çatalkaya, Nazmiye Sabanci, Sevtap Çaglar Yavuz, Emin Saripinar	The effect of stereoisomerism on the 4D-QSAR study of some dipeptidyl boron derivatives.	Comput. Biol. Chem.	2020	DBLP DOI BibTeX RDF
15	Ahmed M. Anter, Yasmine S. Moemen, Ashraf Darwish, Aboul Ella Hassanien	Multi-target QSAR modelling of chemo-genomic data analysis based on Extreme Learning Machine.	Knowl. Based Syst.	2020	DBLP DOI BibTeX RDF
15	ShanShan Hu, Peng Chen 0001, Pengying Gu, Bing Wang 0004	A Deep Learning-Based Chemical System for QSAR Prediction.	IEEE J. Biomed. Health Informatics	2020	DBLP DOI BibTeX RDF
15	Isidro Cortés-Ciriano, Ctibor Skuta, Andreas Bender 0002, Daniel Svozil	QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
15	Xinhao Li 0001, Denis Fourches	Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
15	Ctibor Skuta, Isidro Cortes-Ciriano, Wim Dehaen, Pavel Kríz, Gerard J. P. van Westen, Igor V. Tetko, Andreas Bender 0002, Daniel Svozil	QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
15	Pavel Karpov, Guillaume Godin, Igor V. Tetko	Transformer-CNN: Swiss knife for QSAR modeling and interpretation.	J. Cheminformatics	2020	DBLP DOI BibTeX RDF
15	Mozhgan Beglari, Nasser Goudarzi, Davood Shahsavani, Mansour Arab Chamjangali, Rahele Dousti	QSAR modeling of anti-HIV activity for DAPY-like derivatives using the mixture of ligand-receptor binding information and functional group features as a new class of descriptors.	Netw. Model. Anal. Health Informatics Bioinform.	2020	DBLP DOI BibTeX RDF
15	Mozhgan Beglari, Nasser Goudarzi, Davood Shahsavani, Mansour Arab Chamjangali, Zeinab Mozafari	LM-ANN-based QSAR model for the prediction of pEC50 for a set of potent NNRTI using the mixture of ligand-receptor interaction information and drug-like indexes.	Netw. Model. Anal. Health Informatics Bioinform.	2020	DBLP DOI BibTeX RDF
15	Ying Fan 0001, Xiaojun Wang, Chao Wang	Building Random Forest QSAR Models for Affinity Identification of 14-3-3 ζ with Optimized Parameters.	ICBBS	2020	DBLP DOI BibTeX RDF
15	Naveed Ahmed Azam, Rachaya Chiewvanichakorn, Fan Zhang, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu	A Novel Method for the Inverse QSAR/QSPR based on Artificial Neural Networks and Mixed Integer Linear Programming with Guaranteed Admissibility.	BIOINFORMATICS	2020	DBLP DOI BibTeX RDF
15	Rachaya Chiewvanichakorn, Chenxi Wang, Zhe Zhang, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu	A Method for the Inverse QSAR/QSPR Based on Artificial Neural Networks and Mixed Integer Linear Programming.	ICBBB	2020	DBLP DOI BibTeX RDF
15	Oleg Tinkov, Pavel G. Polishchuk, Veniamin Yu. Grigor'ev, Yuri Porozov	The Cross-Interpretation of QSAR Toxicological Models.	ISBRA	2020	DBLP DOI BibTeX RDF
15	Fan Zhang, Jianshen Zhu, Rachaya Chiewvanichakorn, Aleksandar Shurbevski, Hiroshi Nagamochi, Tatsuya Akutsu	A New Integer Linear Programming Formulation to the Inverse QSAR/QSPR for Acyclic Chemical Compounds Using Skeleton Trees.	IEA/AIE	2020	DBLP DOI BibTeX RDF
15	Swathik Clarancia Peter, Jaspreet Kaur Dhanjal, Vidhi Malik, Navaneethan Radhakrishnan, Mannu Jayakanthan, Durai Sundar	Quantitative Structure-Activity Relationship (QSAR): Modeling Approaches to Biological Applications.	Encyclopedia of Bioinformatics and Computational Biology (2)	2019	DBLP DOI BibTeX RDF
15	Bilal Nizami, Elham Mousavinezhad Sarasia, Mehbub I. K. Momin, Bahareh Honarparvar	Estrogenic Active Stilbene Derivatives as Anti-Cancer Agents: A DFT and QSAR Study.	IEEE ACM Trans. Comput. Biol. Bioinform.	2019	DBLP DOI BibTeX RDF
15	Oanh Vu, Jeffrey L. Mendenhall, Doaa Altarawy, Jens Meiler	BCL: : Mol2D - a robust atom environment descriptor for QSAR modeling and lead optimization.	J. Comput. Aided Mol. Des.	2019	DBLP DOI BibTeX RDF
15	Jonathan Cardoso-Silva, Lazaros G. Papageorgiou, Sophia Tsoka	Network-based piecewise linear regression for QSAR modelling.	J. Comput. Aided Mol. Des.	2019	DBLP DOI BibTeX RDF
15	Sunyoung Kwon, Ho Bae, Jeonghee Jo, Sungroh Yoon	Comprehensive ensemble in QSAR prediction for drug discovery.	BMC Bioinform.	2019	DBLP DOI BibTeX RDF
15	Suman K. Chakravarti, Sai Radha Mani Alla	Descriptor Free QSAR Modeling Using Deep Learning With Long Short-Term Memory Neural Networks.	Frontiers Artif. Intell.	2019	DBLP DOI BibTeX RDF
15	Alexey Lagunin, Athina Geronikaki, Phaedra Eleftheriou, Pavel V. Pogodin, Alexey V. Zakharov	Rational Use of Heterogeneous Data in Quantitative Structure-Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Ingrid Grenet, Kevin Merlo, Jean-Paul Comet, Romain Tertiaux, David Rouquié, Frédéric Dayan	Stacked Generalization with Applicability Domain Outperforms Simple QSAR on in Vitro Toxicological Data.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Robert P. Sheridan	Interpretation of QSAR Models by Coloring Atoms According to Changes in Predicted Activity: How Robust Is It?	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Alexios Koutsoukas, George Chang, Christopher E. Keefer	In-Silico Extraction of Design Ideas Using MMPA-by-QSAR and its Application on ADME Endpoints.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Pravin Ambure, Agnieszka Gajewicz-Skretna, M. Natália Dias Soeiro Cordeiro, Kunal Roy	New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Youyi Peng, Hiep Dong, William J. Welsh	Comprehensive 3D-QSAR Model Predicts Binding Affinity of Structurally Diverse Sigma 1 Receptor Ligands.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	Building of Robust and Interpretable QSAR Classification Models by Means of the Rivality Index.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Alexey V. Zakharov, Tongan Zhao, Dac-Trung Nguyen, Tyler Peryea, Timothy Sheils, Adam Yasgar, Ruili Huang, Noel Southall, Anton Simeonov	Novel Consensus Architecture To Improve Performance of Large-Scale Multitask Deep Learning QSAR Models.	J. Chem. Inf. Model.	2019	DBLP DOI BibTeX RDF
15	Fatima Sapundzhi, Tatyana Dzimbova	A Study of QSAR based on Polynomial Modeling in Matlab.	Int. J. Online Biomed. Eng.	2019	DBLP DOI BibTeX RDF
15	Pavel Karpov, Guillaume Godin, Igor V. Tetko	Transformer-CNN: Fast and Reliable tool for QSAR.	CoRR	2019	DBLP BibTeX RDF
15	Mohammad A. Khanfar, Saja AlQtaishat	Discovery of potent IRAK-4 inhibitors as potential anti-inflammatory and anticancer agents using structure-based exploration of IRAK-4 pharmacophoric space coupled with QSAR analyses.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Chenling Pan, Hao Meng, Shuqun Zhang, Zhili Zuo, Yuehai Shen, Liangliang Wang, Kwen-Jen Chang	Homology modeling and 3D-QSAR study of benzhydrylpiperazine δ opioid receptor agonists.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Erol Eroglu	DFT-based QSAR modelling of selectivity and inhibitory activity of coumarins and sulfocoumarins against tumor-associated carbonic anhydrase isoform IX.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Xiangyu Zhang 0003, Jianping Mao, Wei Li 0137, Kazuo Koike, Jian Wang 0019	Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Xiaohui Zhao, Yuanyuan Zhao, Zhixing Ren, Yu Li	Combined QSAR/QSPR and molecular docking study on fluoroquinolones to reduce biological enrichment.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Elham Manouchehrizadeh, Azar Mostoufi, Elham Tahanpesar, Masood Fereidoonnezhad	Alignment-independent 3D-QSAR and molecular docking studies of tacrine-4-oxo-4H-Chromene hybrids as anti-Alzheimer's agents.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Yingying Li, Jiale Peng, Penghua Li, Haibo Du, Yaping Li, Xingyong Liu, Li Zhang, Liang-Liang Wang, Zhili Zuo	Identification of potential AMPK activator by pharmacophore modeling, molecular docking and QSAR study.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Vladimir R. Vukic, Davor M. Loncar, Dajana V. Vukic, Lidija R. Jevric, Goran Benedekovic, Jovana Francuz, Vesna Kojic, Milica Z. Karadzic Banjac, Velimir Popsavin	In vitro antitumor activity, ADME-Tox and 3D-QSAR of synthesized and selected natural styryl lactones.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Shahzaib Ahamad, Asimul Islam, Faizan Ahmad, Neeraj Dwivedi, Md. Imtaiyaz Hassan	2/3D-QSAR, molecular docking and MD simulation studies of FtsZ protein targeting benzimidazoles derivatives.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	D. R. Sherin, C. K. Geethu, Jaya Prabhakaran, J. John Mann, J. S. Dileep Kumar, T. K. Manojkumar	Molecular docking, dynamics simulations and 3D-QSAR modeling of arylpiperazine derivatives of 3, 5-dioxo-(2H, 4H)-1, 2, 4-triazine as 5-HT1AR agonists.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Yuxuan Wang, Haiqiong Guo, Guanghui Tang, Qingxiu He, Yuping Zhang, Yong Hu, Yuanqiang Wang, Zhihua Lin	A selectivity study of benzenesulfonamide derivatives on human carbonic anhydrase II/IX by 3D-QSAR, Molecular Docking and Molecular Dynamics Simulation.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Mahmoud A. Al-Sha'er, Qosay A. E. Al-Balas, Mohammad A. Hassan, Ghazi A. Al Jabal, Ammar M. Almaaytah	Combination of pharmacophore modeling and 3D-QSAR analysis of potential glyoxalase-I inhibitors as anticancer agents.	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Rajesh B. Patil, Euzébio G. Barbosa, Jaiprakash N. Sangshetti, Sanjay D. Sawant, Vishal P. Zambre	Erratum to "LQTA-R: A new 3D-QSAR methodology applied to a set of DGAT1 inhibitors" [Computat. Biol. Chem. 74 (2018) 123-131].	Comput. Biol. Chem.	2019	DBLP DOI BibTeX RDF
15	Mohemmed Faraz Khan, Garima Verma, Perwez Alam, Mymoona Akhter, Md Afroz Bakht, Syed Misbahul Hasan, Mohammad Shaquiquzzaman, Mohammad Mumtaz Alam	Dibenzepinones, dibenzoxepines and benzosuberones based p38α MAP kinase inhibitors: Their pharmacophore modelling, 3D-QSAR and docking studies.	Comput. Biol. Medicine	2019	DBLP DOI BibTeX RDF
15	Víctor Sebastián-Pérez, María Jimena Martínez, Carmen Gil, Nuria E. Campillo, Ana Martínez, Ignacio Ponzoni	QSAR Modelling to Identify LRRK2 Inhibitors for Parkinson's Disease.	J. Integr. Bioinform.	2019	DBLP DOI BibTeX RDF
15	Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach	Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery".	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
15	Damjan Krstajic	Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
15	Domenico Gadaleta, Kristijan Vukovic, Cosimo Toma, Giovanna J. Lavado, Agnes L. Karmaus, Kamel Mansouri, Nicole C. Kleinstreuer, Emilio Benfenati, Alessandra Roncaglioni	SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
15	Kamel Mansouri, Neal F. Cariello, Alexandru Korotcov, Valery Tkachenko, Christopher M. Grulke, Catherine S. Sprankle, David G. Allen, Warren M. Casey, Nicole C. Kleinstreuer, Antony J. Williams	Open-source QSAR models for pKa prediction using multiple machine learning approaches.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF
15	Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach	Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.	J. Cheminformatics	2019	DBLP DOI BibTeX RDF