原创力文档prediction of positions of active compounds makes it possible to increase activity in fragment-based drug development预测位置的活性化合物可以增加活动的fragment-based药物开发.pdfVIP
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prediction of positions of active compounds makes it possible to increase activity in fragment-based drug development预测位置的活性化合物可以增加活动的fragment-based药物开发
Pharmaceuticals 2011, 4, 758-769; doi:10.3390/ph4050758
OPEN ACCESS
pharmaceuticals
ISSN 1424-8247
/journal/pharmaceuticals
Article
Prediction of Positions of Active Compounds Makes It Possible
To Increase Activity in Fragment-Based Drug Development
Yoshifumi Fukunishi 1,2
1 Biomedicinal Information Research Center (BIRC), National Institute of Advanced Industrial
Science and Technology (AIST)/ 2-3-26, Aomi, Koto-ku, Tokyo 135-0064, Japan;
E-Mail: y-fukunishi@aist.go.jp; Tel.: +81-3-3599-8290; Fax: +81-3-3599-8099
2 Pharmaceutical Innovation Value Chain, BioGrid Center Kansai/ 1-4-2 Shinsenri-Higashimachi,
Toyonaka, Osaka 560-0082, Japan
Received: 28 March 2011; in revised form: 17 May 2011 / Accepted: 20 May 2011 /
Published: 20 May 2011
Abstract: We have developed a computational method that predicts the positions of active
compounds, making it possible to increase activity as a fragment evolution strategy. We
refer to the positions of these compounds as the active position. When an active fragment
compound is found, the following lead generation process is performed, primarily to
increase activity. In the current method, to predict the location of the active position,
hydrogen atoms are replaced by small side chains, generating virtual compounds. These
virtual compounds are docked to a target protein, and the docking scores (affinities) are
examined. The hydrogen atom that gives the virtual compound with good affini
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