Interpreting linear support vector machine models with heat map molecule coloring

Large-Scale Learning of Structure−Activity Relationships Using a Linear Support Vector Machine and Problem-Specific Metrics

(2011) Georg Hinselmann et al.   Journal of Chemical Information and Modeling

A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test

(2010) Johannes Mohr et al.   Journal of Chemical Information and Modeling

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

Design of Selective, ATP-Competitive Inhibitors of Akt

(2010) Kevin D. Freeman-Cook et al.   JOURNAL OF MEDICINAL CHEMISTRY

Influence Relevance Voting: An Accurate And Interpretable Virtual High Throughput Screening Method

(2009) S. Joshua Swamidass et al.   Journal of Chemical Information and Modeling

Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data

(2009) Sebastian G. Rohrer et al.   Journal of Chemical Information and Modeling

Crystallography-Independent Determination of Ligand Binding Modes

(2008) Julien Orts et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem

(2008) Lianyi Han et al.   BMC BIOINFORMATICS

Clavatadine A, A Natural Product with Selective Recognition and Irreversible Inhibition of Factor XIa†

(2008) Malcolm S. Buchanan et al.   JOURNAL OF MEDICINAL CHEMISTRY