Search results for "QSAR"

Hits ?▲	Authors	Title	Venue	Year	Link
15	Li-Juan Tang, Yan-Ping Zhou, Jian-Hui Jiang, Hong-Yan Zou, Hai-Long Wu, Guo-Li Shen, Ru-Qin Yu	Radial Basis Function Network-Based Transform for a Nonlinear Support Vector Machine as Optimized by a Particle Swarm Optimization Algorithm with Application to QSAR Studies.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Manisha Iyer, Anton J. Hopfinger	Treating Chemical Diversity in QSAR Analysis: Modeling Diverse HIV-1 Integrase Inhibitors Using 4D Fingerprints.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Mark Hewitt, Mark T. D. Cronin, Judith C. Madden, Philip H. Rowe, Clara Johnson, Anrdrea Obi, Steven J. Enoch	Consensus QSAR Models: Do the Benefits Outweigh the Complexity?	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Andrey Melnikov, Vladimir A. Palyulin, Nikolai S. Zefirov	Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Zeljko Debeljak, Armin Skrbo, Ivona Jasprica, Ana Mornar, Vanda Plecko, Mihajlo Banjanac, Marica Medic-Saric	QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Dragos Horvath, Fanny Bonachéra, Vitaly P. Solov'ev, Cédric Gaudin, Alexandre Varnek	Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Debojyoti Dutta, Rajarshi Guha, David J. Wild 0001, Ting Chen	Ensemble Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Rafal Gieleciak, Jaroslaw Polanski	Modeling Robust QSAR, 2. Iterative Variable Elimination Schemes for CoMSA: Application for Modeling Benzoic Acid pKa Values.	J. Chem. Inf. Model.	2007	DBLP DOI BibTeX RDF
15	Andrey A. Toropov, Emilio Benfenati	SMILES as an alternative to the graph in QSAR modelling of bee toxicity.	Comput. Biol. Chem.	2007	DBLP DOI BibTeX RDF
15	Emre Karakoç, Süleyman Cenk Sahinalp, Artem Cherkasov	Comparative QSAR Analysis of Bacterial-, Fungalplant- and Human Metabolites.	Pacific Symposium on Biocomputing	2007	DBLP BibTeX RDF
15	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
15	Yogesh D. Aher, Prabha Garg	QSAR modeling of CCR5 receptor antagonists using artificial neural network.	Artificial Intelligence and Applications	2007	DBLP BibTeX RDF
15	Guo-Zheng Li 0001, 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
15	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.	J. Comput. Chem.	2006	DBLP DOI BibTeX RDF
15	Mingyue Zheng, Kunqian Yu, Hong Liu, Xiaomin Luo, Kaixian Chen, Weiliang Zhu, Hualiang Jiang	QSAR analyses on avian influenza virus neuraminidase inhibitors using CoMFA, CoMSIA, and HQSAR.	J. Comput. Aided Mol. Des.	2006	DBLP DOI BibTeX RDF
15	Zhenshan Zhang, Mingyue Zheng, Li Du, Jianhua Shen, Xiaomin Luo, Weiliang Zhu, Hualiang Jiang	Towards discovering dual functional inhibitors against both wild type and K103N mutant HIV-1 reverse transcriptases: molecular docking and QSAR studies on 4, 1-benzoxazepinone analogues.	J. Comput. Aided Mol. Des.	2006	DBLP DOI BibTeX RDF
15	Steven L. Dixon, Alexander M. Smondyrev, Eric H. Knoll, Shashidhar N. Rao, David E. Shaw, Richard A. Friesner	PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results.	J. Comput. Aided Mol. Des.	2006	DBLP DOI BibTeX RDF
15	Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis, Panayiotis A. Koutentis, John Markopoulos, Olga Igglessi-Markopoulou	Investigation of substituent effect of 1-(3, 3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques.	J. Comput. Aided Mol. Des.	2006	DBLP DOI BibTeX RDF
15	Prasanna A. Datar, Santosh A. Khedkar, Alpeshkumar K. Malde, Evans C. Coutinho	Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands.	J. Comput. Aided Mol. Des.	2006	DBLP DOI BibTeX RDF
15	Emre Karakoç, Süleyman Cenk Sahinalp, Artem Cherkasov	Comparative QSAR- and Fragments Distribution Analysis of Drugs, Druglikes, Metabolic Substances, and Antimicrobial Compounds.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Máté Dervarics, Ferenc Ötvös, Tamás A. Martinek	Development of a Chirality-Sensitive Flexibility Descriptor for 3+3D-QSAR.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Peter Gedeck, Bernhard Rohde, Christian Bartels	QSAR - How Good Is It in Practice? Comparison of Descriptor Sets on an Unbiased Cross Section of Corporate Data Sets.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Rino Ragno, Silvia Simeoni, Sergio Valente, Silvio Massa, Antonello Mai	3-D QSAR Studies on Histone Deacetylase Inhibitors. A GOLPE/GRID Approach on Different Series of Compounds.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Philip Prathipati, Anil K. Saxena	Evaluation of Binary QSAR Models Derived from LUDI and MOE Scoring Functions for Structure Based Virtual Screening.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	William L. Jorgensen	QSAR/QSPR and Proprietary Data.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Hong Liang, Xing Wu, Lynn J. Guziec, Frank S. Guziec Jr., Kimberly K. Larson, Jennifer Lang, Jack C. Yalowich, Brian B. Hasinoff	A Structure-Based 3D-QSAR Study of Anthrapyrazole Analogues of the Anticancer Agents Losoxantrone and Piroxantrone.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Pooja Sharma, Nanda Ghoshal	Exploration of a Binding Mode of Benzothiazol-2-yl Acetonitrile Pyrimidine Core Based Derivatives as Potent c-Jun N-Terminal Kinase-3 Inhibitors and 3D-QSAR Analyses.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Boryeu Mao, Rafael Gozalbes, Frédérique Barbosa, Jacques Migeon, Sandra Merrick, Kelly Kamm, Eric Wong, Chester Costales, Wei Shi, Cheryl Wu, Nicolas Froloff	QSAR Modeling of in Vitro Inhibition of Cytochrome P450 3A4.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Patricia de Cerqueira Lima, Alexander Golbraikh, Scott Oloff, Yunde Xiao, Alexander Tropsha	Combinatorial QSAR Modeling of P-Glycoprotein Substrates.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Yan-Ping Zhou, Jian-Hui Jiang, Wei-Qi Lin, Hong-Yan Zou, Hai-Long Wu, Guo-Li Shen, Ru-Qin Yu	Adaptive Configuring of Radial Basis Function Network by Hybrid Particle Swarm Algorithm for QSAR Studies of Organic Compounds.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Laura Maccari, Matteo Magnani, Giovannella Strappaghetti, Federico Corelli, Maurizio Botta, Fabrizio Manetti	A Genetic-Function-Approximation-Based QSAR Model for the Affinity of Arylpiperazines toward alpha1 Adrenoceptors.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Rajarshi Guha, Debojyoti Dutta, Peter C. Jurs, Ting Chen	Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Jaroslaw Polanski, Andrzej Bak, Rafal Gieleciak, Tomasz Magdziarz	Modeling Robust QSAR.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Manuel Urbano-Cuadrado, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	A Steroids QSAR Approach Based on Approximate Similarity Measurements.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Subhash Ajmani, Kamalakar Jadhav, Sudhir A. Kulkarni	Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Markus A. Lill, Angelo Vedani	Combining 4D Pharmacophore Generation and Multidimensional QSAR: Modeling Ligand Binding to the Bradykinin B2 Receptor.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Alexander Weber 0002, Markus Böhm, Claudiu T. Supuran, Andrea Scozzafava, Christoph A. Sotriffer, Gerhard Klebe	3D QSAR Selectivity Analyses of Carbonic Anhydrase Inhibitors: Insights for the Design of Isozyme Selective Inhibitors.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Orazio Nicolotti, Angelo Carotti	QSAR and QSPR Studies of a Highly Structured Physicochemical Domain.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Robert P. Sheridan, Peter Hunt, J. Christopher Culberson	Molecular Transformations as a Way of Finding and Exploiting Consistent Local QSAR.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Yenamandra S. Prabhakar, Manish K. Gupta 0001, Nobendu Roy, Yenamandra Venkateswarlu	A High Dimensional QSAR Study on the Aldose Reductase Inhibitory Activity of Some Flavones: Topological Descriptors in Modeling the Activity.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Gerald M. Maggiora	On Outliers and Activity Cliffs-Why QSAR Often Disappoints.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Mamta Thakur, Abhilash Thakur, Krishnan Balasubramanian	QSAR and SAR Studies on the Reduction of Some Aromatic Nitro Compounds by Xanthine Oxidase.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Manuel Urbano-Cuadrado, Irene Luque Ruiz, Miguel Ángel Gómez-Nieto	Refinement and Use of the Approximate Similarity in QSAR Models for Benzodiazepine Receptor Ligands.	J. Chem. Inf. Model.	2006	DBLP DOI BibTeX RDF
15	Steven L. Dixon, Kenneth M. Merz Jr., Giorgio Lauri, James C. Ianni	QMQSAR: Utilization of a semiempirical probe potential in a field-based QSAR method.	J. Comput. Chem.	2005	DBLP DOI BibTeX RDF
15	Qishi Du, Paul G. Mezey, Kuo-Chen Chou	Heuristic molecular lipophilicity potential (HMLP): A 2D-QSAR study to LADH of molecular family pyrazole and derivatives.	J. Comput. Chem.	2005	DBLP DOI BibTeX RDF
15	Zeljko Debeljak, Viktor Marohnic, Goran Srecnik, Marica Medic-Saric	Novel approach to evolutionary neural network based descriptor selection and QSAR model development.	J. Comput. Aided Mol. Des.	2005	DBLP DOI BibTeX RDF
15	Irini A. Doytchinova, Valerie Walshe, Persephone Borrow, Darren R. Flower	Towards the chemometric dissection of peptide - HLA-A*0201 binding affinity: comparison of local and global QSAR models.	J. Comput. Aided Mol. Des.	2005	DBLP DOI BibTeX RDF
15	Nelilma Correia Romeiro, Magaly G. Albuquerque, Ricardo B. de Alencastro, Malini Ravi, Anton J. Hopfinger	Construction of 4D-QSAR Models for Use in the Design of Novel p38-MAPK Inhibitors.	J. Comput. Aided Mol. Des.	2005	DBLP DOI BibTeX RDF
15	Philip Prathipati, Anil K. Saxena	Characterization of β3-adrenergic receptor: determination of pharmacophore and 3D QSAR model for β3 adrenergic receptor agonism.	J. Comput. Aided Mol. Des.	2005	DBLP DOI BibTeX RDF
15	José L. Medina-Franco, Alexander Golbraikh, Scott Oloff, Rafael Castillo, Alexander Tropsha	Quantitative Structure-activity Relationship Analysis of Pyridinone HIV-1 Reverse Transcriptase Inhibitors using the k Nearest Neighbor Method and QSAR-based Database Mining.	J. Comput. Aided Mol. Des.	2005	DBLP DOI BibTeX RDF
15	Balázs Jójárt, Tamás A. Martinek, Árpád Márki	The 3D Structure of the Binding Pocket of the Human Oxytocin Receptor for Benzoxazine Antagonists, Determined by Molecular Docking, Scoring Functions and 3D-QSAR Methods.	J. Comput. Aided Mol. Des.	2005	DBLP DOI BibTeX RDF
15	Rajarshi Guha, Peter C. Jurs	Determining the Validity of a QSAR Model - A Classification Approach.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Vladimir Svetnik, Ting Wang, Christopher Tong, Andy Liaw, Robert P. Sheridan, Qinghua Song	Boosting: An Ensemble Learning Tool for Compound Classification and QSAR Modeling.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Hsin-Yuan Wei, Keng-Chang Tsai, Thy-Hou Lin	Modeling Ligand-Receptor Interaction for Some MHC Class II HLA-DR4 Peptide Mimetic Inhibitors Using Several Molecular Docking and 3D QSAR Techniques.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Paolo Mazzatorta, Martin Smiesko, Elena Lo Piparo, Emilio Benfenati	QSAR Model for Predicting Pesticide Aquatic Toxicity.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Filip Fratev, Emilio Benfenati	3D-QSAR and Molecular Mechanics Study for the Differences in the Azole Activity against Yeastlike and Filamentous Fungi and Their Relation to P450DM Inhibition. 1. 3-Substituted-4(3H)-quinazolinones.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Nikolaus Stiefl, Knut Baumann	Structure-Based Validation of the 3D-QSAR Technique MaP.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Brian W. Clare, Claudiu T. Supuran	Predictive Flip Regression: A Technique for QSAR of Derivatives of Symmetric Molecules.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Rajarshi Guha, Peter C. Jurs	Interpreting Computational Neural Network QSAR Models: A Measure of Descriptor Importance.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Kunal Roy, J. Thomas Leonard	QSAR Analyses of 3-(4-Benzylpiperidin-1-yl)-N-phenylpropylamine Derivatives as Potent CCR5 Antagonists.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Elodie Lescot, Ronan Bureau, Jana Sopkova-de Oliveira Santos, Christophe Rochais, Vincent Lisowski, Jean-Charles Lancelot, Sylvain Rault	3D-QSAR and Docking Studies of Selective GSK-3beta Inhibitors. Comparison with a Thieno[2, 3-b]pyrrolizinone Derivative, a New Potential Lead for GSK-3beta Ligands.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Kaushal Rege, Asif Ladiwala, Shanghui Hu, Curt M. Breneman, Jonathan S. Dordick, Steven M. Cramer	Investigation of DNA-Binding Properties of an Aminoglycoside-Polyamine Library Using Quantitative Structure-Activity Relationship (QSAR) Models.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Jianfeng Pei, Hao Chen, Zhenming Liu, Xiaofeng Han, Qi Wang, Bin Shen, Jiaju Zhou, Luhua Lai	Improving the Quality of 3D-QSAR by Using Flexible-Ligand Receptor Models.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Huabei Zhang, Hua Li, Chunping Liu	CoMFA, CoMSIA, and Molecular Hologram QSAR Studies of Novel Neuronal nAChRs Ligands-Open Ring Analogues of 3-Pyridyl Ether.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Wei-Qi Lin, Jian-Hui Jiang, Qi Shen, Hai-Long Wu, Guo-Li Shen, Ru-Qin Yu	Piecewise Hypersphere Modeling by Particle Swarm Optimization in QSAR Studies of Bioactivities of Chemical Compounds.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Sabcho Dimitrov, Gergana Dimitrova, Todor Pavlov, Nadezhda Dimitrova, Grace Patlewicz, Jay Niemela, Ovanes Mekenyan	A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Peter Itskowitz, Alexander Tropsha	k Nearest Neighbors QSAR Modeling as a Variational Problem: Theory and Applications.	J. Chem. Inf. Model.	2005	DBLP DOI BibTeX RDF
15	Ying Liu 0007	Drug design by machine learning: ensemble learning for QSAR modeling.	ICMLA	2005	DBLP DOI BibTeX RDF
15	Bahram Hemmateenejad, Mohammad A. Safarpour, Ramin Miri, Fariba Taghavi	Application of ab initio theory to QSAR study of 1, 4-dihydropyridine-based calcium channel blockers using GA-MLR and PC-GA-ANN procedures.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
15	Qi Shen, Jian-Hui Jiang, Chen-Xu Jiao, Wei-Qi Lin, Guo-Li Shen, Ru-Qin Yu	Hybridized particle swarm algorithm for adaptive structure training of multilayer feed-forward neural network: QSAR studies of bioactivity of organic compounds.	J. Comput. Chem.	2004	DBLP DOI BibTeX RDF
15	David W. Salt, Laura Maccari, Maurizio Botta, Martyn G. Ford	Variable selection and specification of robust QSAR models from multicollinear data: arylpiperazinyl derivatives with affinity and selectivity for α2-adrenoceptors.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	Ersin Bayram, Peter Santago II, Rebecca Harris, Yun-De Xiao, Aaron Clauset, Jeffrey D. Schmitt	Genetic algorithms and self-organizing maps: a powerful combination for modeling complex QSAR and QSPR problems.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	Marius Olah, Cristian Bologa, Tudor I. Oprea	An automated PLS search for biologically relevant QSAR descriptors.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	Huanxiang Liu, Ruisheng Zhang, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan	QSAR and classification models of a novel series of COX-2 selective inhibitors: 1, 5-diarylimidazoles based on support vector machines.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	Arthur M. Doweyko	3D-QSAR illusions.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	Pierre-Jean L'Heureux, Julie Carreau, Yoshua Bengio, Olivier Delalleau, Shi Yi Yue	Locally Linear Embedding for dimensionality reduction in QSAR.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	John H. Kalivas, Joel B. Forrester, Heather A. Seipel	QSAR modeling based on the bias/variance compromise: a harmonious.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	Kari Tuppurainen, Marja Viisas, Mikael Peräkylä, Reino Laatikainen	Ligand intramolecular motions in ligand-protein interaction: ALPHA, a novel dynamic descriptor and a QSAR study with extended steroid benchmark dataset.	J. Comput. Aided Mol. Des.	2004	DBLP DOI BibTeX RDF
15	Craig L. Senese, José S. Duca, Dahua Pan, Anton J. Hopfinger, Yufeng J. Tseng	4D-Fingerprints, Universal QSAR and QSPR Descriptors.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Nicolas Baurin, Jean-Christophe Mozziconacci, Eric Arnoult, Philippe Chavatte, Christophe Marot, Luc Morin-Allory	2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Tatiana I. Netzeva, John C. Dearden, Robert Edwards, Andrew D. P. Worgan, Mark T. D. Cronin	QSAR Analysis of the Toxicity of Aromatic Compounds to Chlorella vulgaris in a Novel Short-Term Assay.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Anu J. Tervo, Tommi H. Nyrönen, Toni Rönkkö, Antti Poso	Comparing the Quality and Predictiveness between 3D QSAR Models Obtained from Manual and Automated Alignment.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Robert P. Sheridan, Bradley P. Feuston, Vladimir N. Maiorov, Simon K. Kearsley	Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Yovani Marrero-Ponce	Linear Indices of the "Molecular Pseudograph's Atom Adjacency Matrix": Definition, Significance-Interpretation, and Application to QSAR Analysis of Flavone Derivatives as HIV-1 Integrase Inhibitors.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Keng-Chang Tsai, Thy-Hou Lin	A Ligand-Based Molecular Modeling Study on Some Matrix Metalloproteinase-1 Inhibitors Using Several 3D QSAR Techniques.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Paola Gramatica, Pamela Pilutti, Ester Papa	Validated QSAR Prediction of OH Tropospheric Degradation of VOCs: Splitting into Training-Test Sets and Consensus Modeling.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Alexander A. Oliferenko, Polina V. Oliferenko, Jonathan G. Huddleston, Robin D. Rogers, Vladimir A. Palyulin, Nikolai S. Zefirov, Alan R. Katritzky	Theoretical Scales of Hydrogen Bond Acidity and Basicity for Application in QSAR/QSPR Studies and Drug Design. Partitioning of Aliphatic Compounds.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Raghuraman Venkatapathy, Chandrika J. Moudgal, Robert M. Bruce	Assessment of the Oral Rat Chronic Lowest Observed Adverse Effect Level Model in TOPKAT, a QSAR Software Package for Toxicity Prediction.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Christian Th. Klein, Dominik Kaiser, Gerhard F. Ecker	Topological Distance Based 3D Descriptors for Use in QSAR and Diversity Analysis.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Prasanna A. Datar, Prashant V. Desai, Evans C. Coutinho	A 3D-QSAR of Angiotensin II (AT1) Receptor Antagonists Based on Receptor Surface Analysis.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Qi Shen, Jian-Hui Jiang, Chen-Xu Jiao, Shuang-Yan Huan, Guo-Li Shen, Ru-Qin Yu	Optimized Partition of Minimum Spanning Tree for Piecewise Modeling by Particle Swarm Algorithm. QSAR Studies of Antagonism of Angiotensin II Antagonists.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Dahua Pan, Manisha Iyer, Jianzhong Liu, Yi Li, Anton J. Hopfinger	Constructing Optimum Blood Brain Barrier QSAR Models Using a Combination of 4D-Molecular Similarity Measures and Cluster Analysis.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Chris L. Waller	A Comparative QSAR Study Using CoMFA, HQSAR, and FRED/SKEYS Paradigms for Estrogen Receptor Binding Affinities of Structurally Diverse Compounds.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Zhigang Zhou, Jeffry D. Madura	CoMFA 3D-QSAR Analysis of HIV-1 RT Nonnucleoside Inhibitors, TIBO Derivatives Based on Docking Conformation and Alignment.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Vishwesh Venkatraman, Andrew R. Dalby, Zheng Rong Yang	Evaluation of Mutual Information and Genetic Programming for Feature Selection in QSAR.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Assia Kovatcheva, Alexander Golbraikh, Scott Oloff, Yun-De Xiao, Weifan Zheng, Peter Wolschann, Gerhard Buchbauer, Alexander Tropsha	Combinatorial QSAR of Ambergris Fragrance Compounds.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Xiaojun Yao, Annick Panaye, Jean-Pierre Doucet, Ruisheng Zhang, Haifeng Chen, Mancang Liu, Zhide Hu, Bo Tao Fan	Comparative Study of QSAR/QSPR Correlations Using Support Vector Machines, Radial Basis Function Neural Networks, and Multiple Linear Regression.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Paolo Mazzatorta, Emilio Benfenati, Paola Lorenzini, Marco Vighi	QSAR in Ecotoxicity: An Overview of Modern Classification Techniques.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	C. X. Xue, Ruisheng Zhang, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Bo Tao Fan	QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF
15	Huili Yao, Aurora D. Costache, Daniel S. Sem	Chemical Proteomic Tool for Ligand Mapping of CYP Antitargets: An NMR-Compatible 3D QSAR Descriptor in the Heme-Based Coordinate System.	J. Chem. Inf. Model.	2004	DBLP DOI BibTeX RDF