Search results for "QSAR"

Hits ?▲	Authors	Title	Venue	Year	Link
15	Robert P. Sheridan	The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Vijay M. Khedkar, Evans C. Coutinho	CoRILISA: A Local Similarity Based Receptor Dependent QSAR Method.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Robert P. Sheridan, Daniel R. McMasters, Johannes H. Voigt, Mary Jo Wildey	eCounterscreening: Using QSAR Predictions to Prioritize Testing for Off-Target Activities and Setting the Balance between Benefit and Risk.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Nikita Basant, Shikha Gupta, Kunwar P. Singh	Predicting Toxicities of Diverse Chemical Pesticides in Multiple Avian Species Using Tree-Based QSAR Approaches for Regulatory Purposes.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Mark C. Wenlock, Lars A. Carlsson	How Experimental Errors Influence Drug Metabolism and Pharmacokinetic QSAR/QSPR Models.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Zheng Shao, Yuya Hirayama, Yoshihiro Yamanishi, Hiroto Saigo	Mining Discriminative Patterns from Graph Data with Multiple Labels and Its Application to Quantitative Structure-Activity Relationship (QSAR) Models.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	David L. J. Alexander, Alexander Tropsha, David A. Winkler	Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Ruifeng Liu, Patric Schyman, Anders Wallqvist	Critically Assessing the Predictive Power of QSAR Models for Human Liver Microsomal Stability.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Frank R. Burden, David A. Winkler	Relevance Vector Machines: Sparse Classification Methods for QSAR.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Fabian P. Steinmetz, Judith C. Madden, Mark T. D. Cronin	Data Quality in the Human and Environmental Health Sciences: Using Statistical Confidence Scoring to Improve QSAR/QSPR Modeling.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Olga A. Tarasova, Aleksandra F. Urusova, Dmitry Filimonov, Marc C. Nicklaus, Alexey V. Zakharov, Vladimir Poroikov	QSAR Modeling Using Large-Scale Databases: Case Study for HIV-1 Reverse Transcriptase Inhibitors.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Daimel Castillo-González, Jean-Louis Mergny, Aurore De Rache, Gisselle Pérez-Machado, Miguel Ángel Cabrera-Pérez, Orazio Nicolotti, Antonellina Introcaso, Giuseppe Felice Mangiatordi, Aurore Guédin, Anne Bourdoncle, Teresa M. Garrigues, Federico Pallardó, M. Natália Dias Soeiro Cordeiro, Cesar Paz-y-Miño, Eduardo Tejera, Fernanda Borges, Maykel Cruz-Monteagudo	Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands.	J. Chem. Inf. Model.	2015	DBLP DOI BibTeX RDF
15	Benjamin Yee Shing Li, Lam Fat Yeung, King-Tim Ko	Indefinite kernel ridge regression and its application on QSAR modelling.	Neurocomputing	2015	DBLP DOI BibTeX RDF
15	Mariya A. Toropova, Aleksandar M. Veselinovic, Jovana B. Veselinovic, Dusica B. Stojanovic, Andrey A. Toropov	QSAR modeling of the antimicrobial activity of peptides as a mathematical function of a sequence of amino acids.	Comput. Biol. Chem.	2015	DBLP DOI BibTeX RDF
15	Jelena V. Zivkovic, Natasa V. Trutic, Jovana B. Veselinovic, Goran M. Nikolic, Aleksandar M. Veselinovic	Monte Carlo method based QSAR modeling of maleimide derivatives as glycogen synthase kinase-3β inhibitors.	Comput. Biol. Medicine	2015	DBLP DOI BibTeX RDF
15	María Jimena Martínez, Ignacio Ponzoni, Mónica Fátima Díaz, Gustavo E. Vazquez, Axel J. Soto	Visual analytics in cheminformatics: user-supervised descriptor selection for QSAR methods.	J. Cheminformatics	2015	DBLP DOI BibTeX RDF
15	Villu Ruusmann, Sulev Sild, Uko Maran	QSAR DataBank repository: open and linked qualitative and quantitative structure-activity relationship models.	J. Cheminformatics	2015	DBLP DOI BibTeX RDF
15	Mukesh C. Sharma	A comparative QSAR analysis of substituted imidazolones derivatives as angiotensin II AT1 receptor antagonists.	Netw. Model. Anal. Health Informatics Bioinform.	2015	DBLP DOI BibTeX RDF
15	Mukesh C. Sharma	Predictive QSAR modeling of substituted Phenylpyrazinones as corticotropin-releasing factor-1 (CRF1) receptor antagonists: computational approach.	Netw. Model. Anal. Health Informatics Bioinform.	2015	DBLP DOI BibTeX RDF
15	Iván Olier, Crina Grosan, Noureddin Sadawi, Larisa N. Soldatova, Ross D. King	Meta-QSAR: Learning How to Learn QSARs.	MetaSel@PKDD/ECML	2015	DBLP BibTeX RDF
15	Rafael Dolezal, Agáta Bodnárová, Richard Cimler, Martina Husáková, Lukas Najman, Veronika Racakova, Jiri Krenek, Jan Korabecny, Kamil Kuca, Ondrej Krejcar	Variable Elimination Approaches for Data-Noise Reduction in 3D QSAR Calculations.	EPIA	2015	DBLP DOI BibTeX RDF
15	Paola Gramatica, Stefano Cassani, Nicola Chirico	QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS.	J. Comput. Chem.	2014	DBLP DOI BibTeX RDF
15	Bernd Wendt, Richard D. Cramer	Challenging the gold standard for 3D-QSAR: template CoMFA versus X-ray alignment.	J. Comput. Aided Mol. Des.	2014	DBLP DOI BibTeX RDF
15	Alexey V. Zakharov, Megan L. Peach, Markus Sitzmann, Marc C. Nicklaus	A New Approach to Radial Basis Function Approximation and Its Application to QSAR.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Haoliang Yuan, Jin Zhuang, Shihe Hu, Huifang Li, Jinxing Xu, Yaning Hu, Xiao Xiong, Yadong Chen, Tao Lu	Molecular Modeling of Exquisitely Selective c-Met Inhibitors through 3D-QSAR and Molecular Dynamics Simulations.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Richard D. Cramer, Bernd Wendt	Template CoMFA: The 3D-QSAR Grail?	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Martin Eklund, Ulf Norinder, Scott Boyer, Lars Carlsson	Choosing Feature Selection and Learning Algorithms in QSAR.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Inna Slynko, Michael Scharfe, Tobias Rumpf, Julia Eib, Eric Metzger, Roland Schüle, Manfred Jung, Wolfgang Sippl	Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model Development.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Alexander Golbraikh, Eugene N. Muratov, Denis Fourches, Alexander Tropsha	Data Set Modelability by QSAR.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Patrisha Joseph Therese, Dinesh Manvar, Sridevi Kondepudi, Madhu Babu Battu, Dharmaranjan Sriram, Amartya Basu, Perumal Yogeeswari, Neerja Kaushik-Basu	Multiple e-Pharmacophore Modeling, 3D-QSAR, and High-Throughput Virtual Screening of Hepatitis C Virus NS5B Polymerase Inhibitors.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Alexey V. Zakharov, Megan L. Peach, Markus Sitzmann, Marc C. Nicklaus	QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Muhammad Ammad-ud-din, Elisabeth Georgii, Mehmet Gönen, Tuomo Laitinen, Olli-P. Kallioniemi, Krister Wennerberg, Antti Poso, Samuel Kaski	Integrative and Personalized QSAR Analysis in Cancer by Kernelized Bayesian Matrix Factorization.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Marko Toplak, Rok Mocnik, Matija Polajnar, Zoran Bosnic, Lars Carlsson, Catrin Hasselgren Arnby, Janez Demsar, Scott Boyer, Blaz Zupan, Jonna C. Stålring	Assessment of Machine Learning Reliability Methods for Quantifying the Applicability Domain of QSAR Regression Models.	J. Chem. Inf. Model.	2014	DBLP DOI BibTeX RDF
15	Doreswamy, Chanabasayya M. Vastrad	Predictive Comparative QSAR analysis of Sulfathiazole Analogues as Mycobacterium Tuberculosis H37RV Inhabitors.	CoRR	2014	DBLP BibTeX RDF
15	George E. Dahl, Navdeep Jaitly, Ruslan Salakhutdinov	Multi-task Neural Networks for QSAR Predictions.	CoRR	2014	DBLP BibTeX RDF
15	Rita Kakkar, Richa Arora, Pragya Gahlot, Deepti Gupta	An insight into pyruvate dehydrogenase kinase (PDHK) inhibition through pharmacophore modeling and QSAR studies.	J. Comput. Sci.	2014	DBLP DOI BibTeX RDF
15	Shravan Kumar Gunda, Sandeep Kumar Mulukala Narasimha, Mahmood Shaik	P56lck kinase inhibitor studies: a 3D QSAR approach towards designing new drugs from flavonoid derivatives.	Int. J. Comput. Biol. Drug Des.	2014	DBLP DOI BibTeX RDF
15	Monika Singh 0003, Harish Jangra, Prasad V. Bharatam, A. K. Madan	Detour matrix-based adjacent path eccentric distance sum indices for QSAR/QSPR. Part I: development and evaluation.	Int. J. Comput. Biol. Drug Des.	2014	DBLP DOI BibTeX RDF
15	Rakesh Kumar Marwaha, A. K. Madan	Fourth generation detour matrix-based topological descriptors for QSAR/QSPR - Part-2: application in development of models for prediction of biological activity.	Int. J. Comput. Biol. Drug Des.	2014	DBLP DOI BibTeX RDF
15	Supratik Kar, Kunal Roy	Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study.	Comput. Biol. Medicine	2014	DBLP DOI BibTeX RDF
15	Alexander Steudle, Rocco Varela, Ajay N. Jain	Surflex-QMOD: physically meaningful QSAR.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
15	Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark	Quantum-mechanics-based molecular interaction fields for 3D-QSAR.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
15	Sergey B. Sosnin, Vladimir A. Palyulin, Nikolai S. Zefirov	A new software for fragment-based QSAR and its applications.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
15	Désirée Baumann, Knut Baumann	Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation.	J. Cheminformatics	2014	DBLP DOI BibTeX RDF
15	Chun-Yuan Lin, Hsiao-Chieh Chi, Kuei-Chung Shih, Jiayi Zhou, Naiwan Hsiao, Chuan Yi Tang	Development of 3D-QSAR combination approach for discovering and analysing neuraminidase inhibitors in silico.	Int. J. Data Min. Bioinform.	2014	DBLP DOI BibTeX RDF
15	Arthur F. Duprat, Jean-Luc Ploix, Fabienne Dioury, Gérard Dreyfus	Toward big data in QSAR/QSPR.	MLSP	2014	DBLP DOI BibTeX RDF
15	Paola Gramatica, Nicola Chirico, Ester Papa, Stefano Cassani, Simona Kovarich	QSARINS: A new software for the development, analysis, and validation of QSAR MLR models.	J. Comput. Chem.	2013	DBLP DOI BibTeX RDF
15	Paola Gramatica, Simona Kovarich, Partha Pratim Roy 0002	Reply to the comment of S. Rayne on "QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (Benzo-)triazoles".	J. Comput. Chem.	2013	DBLP DOI BibTeX RDF
15	Sierra Rayne	Comment on "QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (Benzo-)triazoles".	J. Comput. Chem.	2013	DBLP DOI BibTeX RDF
15	Bernardo Palacios-Bejarano, Gonzalo Cerruela García, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	QSAR model based on weighted MCS trees approach for the representation of molecule data sets.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	Utsab Debnath, Saroj Verma, Surabhi Jain, Setu B. Katti, Yenamandra S. Prabhakar	Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informatics.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	Igor I. Baskin, Nelly I. Zhokhova	The continuous molecular fields approach to building 3D-QSAR models.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	Haoliang Yuan, Wenting Tai, Shihe Hu, Haichun Liu, Yanmin Zhang, Sihui Yao, Ting Ran, Shuai Lu, Zhipeng Ke, Xiao Xiong, Jinxing Xu, Yadong Chen, Tao Lu	Fragment-based strategy for structural optimization in combination with 3D-QSAR.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	David Fernández, Joaquín Ortega-Castro, Juan Frau	Human farnesyl pyrophosphate synthase inhibition by nitrogen bisphosphonates: a 3D-QSAR study.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	Sawsan Abuhamdah, Maha Habash, Mutasem O. Taha	Elaborate ligand-based modeling coupled with QSAR analysis and in silico screening reveal new potent acetylcholinesterase inhibitors.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	David J. Wood, Lars Carlsson, Martin Eklund, Ulf Norinder, Jonna C. Stålring	QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	Ishrat Jabeen, Penpun Wetwitayaklung, Peter Chiba, Manuel Pastor, Gerhard F. Ecker	2D- and 3D-QSAR studies of a series of benzopyranes and benzopyrano[3, 4b][1, 4]-oxazines as inhibitors of the multidrug transporter P-glycoprotein.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	Wen Tan, Hu Mei, Li Chao, Tengfei Liu, Xianchao Pan, Mao Shu, Li Yang	Combined QSAR and molecule docking studies on predicting P-glycoprotein inhibitors.	J. Comput. Aided Mol. Des.	2013	DBLP DOI BibTeX RDF
15	Yongmei Pan, Yanli Wang, Stephen H. Bryant	Pharmacophore and 3D-QSAR Characterization of 6-Arylquinazolin-4-amines as Cdc2-like Kinase 4 (Clk4) and Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (Dyrk1A) Inhibitors.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Chi-Yu Shao, Sing-Zuo Chen, Bo-Han Su, Yufeng J. Tseng, Emilio Xavier Esposito, Anton J. Hopfinger	Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Rafal D. Urniaz, Krzysztof Józwiak	X-ray Crystallographic Structures as a Source of Ligand Alignment in 3D-QSAR.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Yuling An, Woody Sherman, Steven L. Dixon	Kernel-Based Partial Least Squares: Application to Fingerprint-Based QSAR with Model Visualization.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Hsin-Wen Chang, Fu-Sheng Chung, Chia-Ning Yang	Molecular Modeling of p38α Mitogen-Activated Protein Kinase Inhibitors through 3D-QSAR and Molecular Dynamics Simulations.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Ahmed M. El Kerdawy, Stefan Güssregen, Hans Matter, Matthias Hennemann, Timothy Clark	Quantum Mechanics-Based Properties for 3D-QSAR.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Liying Zhang, Denis Fourches, Alexander Sedykh, Hao Zhu 0012, Alexander Golbraikh, Sean Ekins, Julie Clark, Michele C. Connelly, Martina Sigal, Dena Hodges, Armand Guiguemde, R. Kiplin Guy, Alexander Tropsha	Discovery of Novel Antimalarial Compounds Enabled by QSAR-Based Virtual Screening.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Hongming Chen, Lars Carlsson, Mats Eriksson, Péter L. Várkonyi, Ulf Norinder, Ingemar Nilsson	Beyond the Scope of Free-Wilson Analysis: Building Interpretable QSAR Models with Machine Learning Algorithms.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Laura Friggeri, Flavio Ballante, Rino Ragno, Ira Musmuca, Daniela de Vita, Fabrizio Manetti, Mariangela Biava, Luigi Scipione, Roberto Di Santo, Roberta Costi, Marta Feroci, Silvano Tortorella	Pharmacophore Assessment Through 3-D QSAR: Evaluation of the Predictive Ability on New Derivatives by the Application on a Series of Antitubercular Agents.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Mohammad A. Khanfar, Mutasem O. Taha	Elaborate Ligand-Based Modeling Coupled with Multiple Linear Regression and k Nearest Neighbor QSAR Analyses Unveiled New Nanomolar mTOR Inhibitors.	J. Chem. Inf. Model.	2013	DBLP DOI BibTeX RDF
15	Thashmee Karunaratne, Henrik Boström, Ulf Norinder	Comparative analysis of the use of chemoinformatics-based and substructure-based descriptors for quantitative structure-activity relationship (QSAR) modeling.	Intell. Data Anal.	2013	DBLP DOI BibTeX RDF
15	Doreswamy, Chanabasayya M. Vastrad	Predictive Comparative QSAR Analysis Of As 5-Nitofuran-2-YL Derivatives Myco bacterium tuberculosis H37RV Inhibitors Bacterium Tuberculosis H37RV Inhibitors.	CoRR	2013	DBLP BibTeX RDF
15	Chanchal Mondal, Amit Kumar Halder, Nilanjan Adhikari, Tarun Jha	Cholesteryl ester transfer protein inhibitors in coronary heart disease: Validated comparative QSAR modeling of N, N-disubstituted trifluoro-3-amino-2-propanols.	Comput. Biol. Medicine	2013	DBLP DOI BibTeX RDF
15	Bastikar Virupaksha, Gupte Alpana, Khadke Prashant, Uday Deshpande, Alessandro Desideri	Analysis of naphthoquinone derivatives as topoisomerase I inhibitors using fragment based QSAR.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Robert Günther, Winnie Deuther-Conrad, Rares Moldovan, Steffen Fischer, Peter Brust	A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Lars Rosenbaum, Alexander Dörr, Matthias R. Bauer, Frank M. Boeckler, Andreas Zell	Inferring multi-target QSAR models with taxonomy-based multi-task learning.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Faizan Sahigara, Davide Ballabio, Roberto Todeschini, Viviana Consonni	Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Ahmed Abdelaziz, Alexander Safanyaev, Vladimir A. Palyulin, Igor V. Tetko	Building QSAR for HTS in vitro assays - a study for the prediction of Aryl hydrocarbon receptor activators.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Paolo Tosco, Andreas Klamt	3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Désirée Baumann, Knut Baumann	Reliable estimation of externally validated prediction errors for QSAR models.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Sergii Novotarskyi, Iurii Sushko, Robert Körner, Igor V. Tetko	Chemogenomic approach to increase accuracy of QSAR modeling of inhibition activity against five major P450 isoforms.	J. Cheminformatics	2013	DBLP DOI BibTeX RDF
15	Kamel Mansouri, Tine Ringsted, Davide Ballabio, Roberto Todeschini, Viviana Consonni	QSAR biodegradation.		2013	DOI RDF
15	Emilio Benfenati, Alberto Manganaro, Giuseppina C. Gini	VEGA-QSAR: AI Inside a Platform for Predictive Toxicology.	PAI@AI*IA	2013	DBLP BibTeX RDF
15	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
15	Alla P. Toropova, Andrey A. Toropov, Anna Lombardo, Alessandra Roncaglioni, Emilio Benfenati, Giuseppina C. Gini	Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas).	J. Comput. Chem.	2012	DBLP DOI BibTeX RDF
15	Razieh Sabet, Afshin Fassihi, Bahram Hemmateenejad, Lotfollah Saghaie, Ramin Miri, Maryam Gholami	Computer-aided design of novel antibacterial 3-hydroxypyridine-4-ones: application of QSAR methods based on the MOLMAP approach.	J. Comput. Aided Mol. Des.	2012	DBLP DOI BibTeX RDF
15	Richard D. Cramer	R-group template CoMFA combines benefits of "ad hoc" and topomer alignments using 3D-QSAR for lead optimization.	J. Comput. Aided Mol. Des.	2012	DBLP DOI BibTeX RDF
15	Euzébio G. Barbosa, Kerly F. M. Pasqualoto, Márcia M. C. Ferreira	The receptor-dependent LQTA-QSAR: application to a set of trypanothione reductase inhibitors.	J. Comput. Aided Mol. Des.	2012	DBLP DOI BibTeX RDF
15	Yufeng J. Tseng, Anton J. Hopfinger, Emilio Xavier Esposito	The great descriptor melting pot: mixing descriptors for the common good of QSAR models.	J. Comput. Aided Mol. Des.	2012	DBLP DOI BibTeX RDF
15	Richard D. Cramer	The inevitable QSAR renaissance.	J. Comput. Aided Mol. Des.	2012	DBLP DOI BibTeX RDF
15	Jun Gao, Dongsheng Che, Vincent Wenchen Zheng, Ruixin Zhu, Qi Liu 0019	Integrated QSAR study for inhibitors of hedgehog signal pathway against multiple cell lines: a collaborative filtering method.	BMC Bioinform.	2012	DBLP DOI BibTeX RDF
15	Eduardo B. de Melo, Márcia M. C. Ferreira	Four-Dimensional Structure-Activity Relationship Model to Predict HIV-1 Integrase Strand Transfer Inhibition using LQTA-QSAR Methodology.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Narender Singh, Sidhartha Chaudhury, Ruifeng Liu, Mohamed Diwan M. AbdulHameed, Gregory J. Tawa, Anders Wallqvist	QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Yunierkis Pérez-Castillo, Cosmin Lazar, Jonatan Taminau, Matheus Froeyen, Miguel Ángel Cabrera-Pérez, Ann Nowé	GA(M)E-QSAR: A Novel, Fully Automatic Genetic-Algorithm-(Meta)-Ensembles Approach for Binary Classification in Ligand-Based Drug Design.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Stefan Güssregen, Hans Matter, Gerhard Hessler, Marco Müller 0002, K. Friedemann Schmidt, Timothy Clark	3D-QSAR Based on Quantum-Chemical Molecular Fields: Toward an Improved Description of Halogen Interactions.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Prasenjit Mukherjee, Eric J. Martin	Profile-QSAR and Surrogate AutoShim Protein-Family Modeling of Proteases.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Flavio Ballante, Rino Ragno	3-D QSAutogrid/R: An Alternative Procedure To Build 3-D QSAR Models. Methodologies and Applications.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Kuei-Chung Shih, Chun-Yuan Lin, Hsiao-Chieh Chi, Chrong-Shiong Hwang, Ting-Shou Chen, Chuan Yi Tang, Naiwan Hsiao	Design of Novel FLT-3 Inhibitors Based on Dual-Layer 3D-QSAR Model and Fragment-Based Compounds in Silico.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Paolo Tosco, Thomas Balle	A 3D-QSAR-Driven Approach to Binding Mode and Affinity Prediction.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Nicola Chirico, Paola Gramatica	Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Bin Chen, Robert P. Sheridan, Viktor Hornak, Johannes H. Voigt	Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF
15	Fabio Broccatelli	QSAR Models for P-Glycoprotein Transport Based on a Highly Consistent Data Set.	J. Chem. Inf. Model.	2012	DBLP DOI BibTeX RDF