Novel 2D fingerprints for ligand-based virtual screening.
This paper describes the development of a set of new 2D fingerprints for the purposes of virtual screening in a pharmaceutical environment. The new fingerprints are based on established ones: the changes in their design included the introduction of overlapping pharmacophore feature types, feature counts for pharmacophore and structural fingerprints, as well as changes in the resolution in property description for property fingerprints. The effects of each of these changes on virtual screening performance were monitored using two types of training sets, emulating different stages in the drug discovery process. The results demonstrate that these changes all lead to an improvement in virtual screening performance.
Ewing
Todd
T
Neurocrine Biosciences, 12790 El Camino Real, San Diego, California 92130, USA. tewing@neurocrine.com
Baber
J Christian
JC
Feher
Miklos
M
D002621:Chemistry / Q000379:methods; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D020650:Combinatorial Chemistry Techniques; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008024:Ligands; D008956:Models, Chemical; D021281:Quantitative Structure-Activity Relationship; D012372:ROC Curve; D043562:Receptors, G-Protein-Coupled / Q000737:chemistry; D013678:Technology, Pharmaceutical / Q000379:methods*
D008024:Ligands; D043562:Receptors, G-Protein-Coupled