Bayesian Similarity Searching in High-Dimensional Descriptor Spaces Combined with Kullback-Leibler Descriptor Divergence Analysis
暂无分享,去创建一个
[1] Martyn G. Ford,et al. Unsupervised Forward Selection: A Method for Eliminating Redundant Variables , 2000, J. Chem. Inf. Comput. Sci..
[2] Jürgen Bajorath,et al. Introduction of a Generally Applicable Method to Estimate Retrieval of Active Molecules for Similarity Searching using Fingerprints , 2007, ChemMedChem.
[3] Jürgen Bajorath,et al. Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces. , 2007 .
[4] J. Irwin,et al. ZINC ? A Free Database of Commercially Available Compounds for Virtual Screening. , 2005 .
[5] Paul Labute,et al. Derivation and applications of molecular descriptors based on approximate surface area. , 2004, Methods in molecular biology.
[6] Jürgen Bajorath,et al. Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC , 2006, J. Chem. Inf. Model..
[7] K. M. Smith,et al. Novel software tools for chemical diversity , 1998 .
[8] Jürgen Bajorath,et al. A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations , 2006, J. Chem. Inf. Model..
[9] Michael K. Gilson,et al. Virtual Screening of Molecular Databases Using a Support Vector Machine , 2005, J. Chem. Inf. Model..
[10] Gunnar Rätsch,et al. Active Learning with Support Vector Machines in the Drug Discovery Process , 2003, J. Chem. Inf. Comput. Sci..
[11] Jürgen Bajorath,et al. Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials , 2007, J. Chem. Inf. Model..
[12] Chun-Nan Hsu,et al. Why Discretization Works for Naive Bayesian Classifiers , 2000, ICML.
[13] Jürgen Bajorath,et al. Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches. , 2007, Drug discovery today.