A unified database of structure/activity data is presented. This database was used to derive activity / classification models with Bayesian statistics and Linear Discriminant Analysis. This work has been published: http://www.nature.com/nbt/journal/v24/n7/abs/nbt1228.html
14. Another Look At The Same Data 0 36,222 predictions 6,121 true positives 30,101 false positives 6,593 false negatives 48% of actives in 11% of data Plus 378 extra predicted targets
18. Predicting Gene Class by Physical Properties Compounds binding to different gene classes posses different physical property distributions: Can this be used to predict gene class from physical properties alone? How does LDA compare to Bayesian? Mw clogP
19. Predicting Gene Class by Physical Properties 148k actives ( 10 M), human target, Mw < 1000, pass reactivity filter, binding to single target class only Aminergic GPCRs Aspartyl Proteases Cysteine Proteases Enzymes- others GPCRs Class A- others GPCRs Class B GPCRs Class C Hydrolases Ion Channels- Ligand_Gated Ion Channels- others Kinases- others Metalloproteases Nuclear hormone receptors Others Oxidoreductases PDEs Peptide GPCRs Protein Kinases Serine Proteases Transferases 20 Gene Classes: Unified DB