Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information.
We test the hypothesis that fusing the outputs of similarity searches based on a single bioactive reference structure and on its nearest neighbors (of unknown activity) is more effective (in terms of numbers of high-ranked active structures) than a similarity search involving just the reference structure. This turbo similarity searching approach provides a simple way to enhance the effectiveness of simulated virtual screening searches of the MDL Drug Data Report database.
Hert
Jérôme
J
Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, U.K.
Willett
Peter
P
Wilton
David J
DJ
Acklin
Pierre
P
Azzaoui
Kamal
K
Jacoby
Edgar
E
Schuffenhauer
Ansgar
A
D003205:Computing Methodologies; D016208:Databases, Factual; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
D004364:Pharmaceutical Preparations