Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression
暂无分享,去创建一个
Jürgen Bajorath | Gilles Marcou | Alexandre Varnek | Dragos Horvath | Antonio de la Vega de León | Shilva Kayastha | J. Bajorath | D. Horvath | S. Kayastha | A. Varnek | G. Marcou
[1] Thorsten Joachims,et al. Making large scale SVM learning practical , 1998 .
[2] Jürgen Bajorath,et al. Recent progress in understanding activity cliffs and their utility in medicinal chemistry. , 2014, Journal of medicinal chemistry.
[3] Andy Liaw,et al. Classification and Regression by randomForest , 2007 .
[4] Daniel J. Warner,et al. Matched molecular pairs as a medicinal chemistry tool. , 2011, Journal of medicinal chemistry.
[5] Philip Judson,et al. Definition of the Applicability Domains of Knowledge-based Predictive Toxicology Expert Systems by Using a Structural Fragment-based Approach , 2009, Alternatives to laboratory animals : ATLA.
[6] Clayton Springer,et al. Quantitative Structure-Activity Relationship Models of Chemical Transformations from Matched Pairs Analyses , 2014, J. Chem. Inf. Model..
[7] Leo Breiman,et al. Random Forests , 2001, Machine Learning.
[8] James Kennedy,et al. Particle swarm optimization , 1995, Proceedings of ICNN'95 - International Conference on Neural Networks.
[9] Eugene N Muratov,et al. Existing and Developing Approaches for QSAR Analysis of Mixtures , 2012, Molecular informatics.
[10] G Marcou,et al. QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids , 2012, Molecular informatics.
[11] I. Tetko,et al. ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors , 2008 .
[12] Jürgen Bajorath,et al. Similarity searching , 2011 .
[13] Jürgen Bajorath,et al. MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs , 2012, J. Chem. Inf. Model..
[14] Jürgen Bajorath,et al. Searching for Coordinated Activity Cliffs Using Particle Swarm Optimization , 2012, J. Chem. Inf. Model..
[15] Gilles Marcou,et al. Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches , 2012, J. Chem. Inf. Model..
[16] Gilles Marcou,et al. An Evolutionary Optimizer of libsvm Models , 2014 .
[17] Gerald M. Maggiora,et al. On Outliers and Activity Cliffs-Why QSAR Often Disappoints , 2006, J. Chem. Inf. Model..
[18] Jameed Hussain,et al. Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets , 2010, J. Chem. Inf. Model..
[19] Alexander J. Smola,et al. Support Vector Regression Machines , 1996, NIPS.
[20] Jürgen Bajorath,et al. Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression , 2014, J. Chem. Inf. Model..
[21] Chih-Jen Lin,et al. LIBSVM: A library for support vector machines , 2011, TIST.
[22] Xin Wen,et al. BindingDB: a web-accessible database of experimentally determined protein–ligand binding affinities , 2006, Nucleic Acids Res..
[23] D. Horvath,et al. ISIDA Property‐Labelled Fragment Descriptors , 2010, Molecular informatics.
[24] John M. Barnard,et al. Chemical Similarity Searching , 1998, J. Chem. Inf. Comput. Sci..
[25] David Weininger,et al. SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules , 1988, J. Chem. Inf. Comput. Sci..
[26] Nicolas Lachiche,et al. A Representation to Apply Usual Data Mining Techniques to Chemical reactions - Illustration on the Rate Constant of SN2 reactions in water , 2011, Int. J. Artif. Intell. Tools.
[27] Kathrin Heikamp,et al. Prediction of Activity Cliffs Using Support Vector Machines , 2012, J. Chem. Inf. Model..
[28] Rajarshi Guha,et al. Exploring Uncharted Territories: Predicting Activity Clis in Structure-Activity Landscapes , 2012, J. Chem. Inf. Model..