Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
Jérôme Hert, Peter Willett, David J. Wilton, Pierre Acklin, Khalil Azzaoui, Edgar Jacoby, Ansgar Schuffenhauer · Journal of Medicinal Chemistry · 2005
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.