Selection of in silico drug screening results by using universal active probes (UAPs).
We developed a new method that uses a set of drug-like compounds to select reliable in silico drug screening results. If some active compounds are known, the screening results that rank these active compounds at the top should be reliable. If no active compound is known, how to select the result is in question. We propose a concept of a set of "universal active probes" (UAPs), which is a set of small active compounds that bind to different kinds of proteins. We found that the hit ratio of the true active compounds in in silico screening shows positive correlation to that of the UAPs, probably because UAPs form a set of drug-like compounds. Thus, if the UAPs were added to the compound library, the screening result that shows a high hit ratio of the UAPs could give reliable actual hit compounds for the target protein. We examined this method for several targets and found this idea useful.
Fukunishi
Yoshifumi
Y
Biomedicinal Information Research Center, National Institute of Advanced Industrial Science and Technology, 2-3-26, Aomi, Koto-ku, Tokyo 135-0064, Japan. y-fukunishi@aist.go.jp
Ohno
Kazuki
K
Orita
Masaya
M
Nakamura
Haruki
H
D000818:Animals; D016503:Drug Delivery Systems; D004353:Drug Evaluation, Preclinical / Q000379:methods; D004791:Enzyme Inhibitors / Q000494:pharmacology; D006801:Humans; D008024:Ligands; D011485:Protein Binding; D011956:Receptors, Cell Surface / Q000187:drug effects; D013329:Structure-Activity Relationship
D004791:Enzyme Inhibitors; D008024:Ligands; D011956:Receptors, Cell Surface