caa a22 4500 467938903 CHVBK 20180406153006.0 cr unu---uuuuu 170328e20060401xx s 000 0 eng 10.1007/s10822-006-9047-1 doi (NATIONALLICENCE)springer-10.1007/s10822-006-9047-1 A Virtual Active Compound Produced from the Negative Image of a Ligand-binding Pocket, and its Application to in-silico Drug Screening [Elektronische Daten] [Yoshifumi Fukunishi, Satoru Kubota, Chisato Kanai, Haruki Nakamura] We developed a new structure-based in-silico screening method using a negative image of a ligand-binding pocket and a multi-protein-compound interaction matrix. Based on the structure of the ligand pocket of the target protein, we designed a negative image, which consists of virtual atoms whose radii are close to those of carbon atoms. The virtual atoms fit the pocket ideally and achieve an optimal Coulomb interaction. A protein-compound docking program calculates the protein-compound interaction matrix for many proteins and many compounds including the negative image, which can be treated as a virtual compound. With specific attention to a vector of docking scores for a single compound with many proteins, we selected a compound whose score vector was similar to that of the negative image as a candidate hit compound. This method was applied to representative target proteins and showed high database enrichment with a relatively quick procedure. Springer Science+Business Media B.V., 2006 Database enrichment nationallicence Docking score nationallicence Flexible docking nationallicence Negative image nationallicence Receptor-ligand docking nationallicence Virtual atom nationallicence Virtual compound nationallicence Virtual screening nationallicence Fukunishi Yoshifumi Biological Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut Kubota Satoru Japan Biological Information Research Center (JBIRC), Japan Biological Informatics Consortium (JBIC), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut Kanai Chisato Japan Biological Information Research Center (JBIRC), Japan Biological Informatics Consortium (JBIC), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut Nakamura Haruki Biological Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/4(2006-04-01), 237-248 0920-654X 20:4<237 2006 20 10822 https://doi.org/10.1007/s10822-006-9047-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10822-006-9047-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fukunishi Yoshifumi Biological Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut NATIONALLICENCE 700 1- Kubota Satoru Japan Biological Information Research Center (JBIRC), Japan Biological Informatics Consortium (JBIC), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut NATIONALLICENCE 700 1- Kanai Chisato Japan Biological Information Research Center (JBIRC), Japan Biological Informatics Consortium (JBIC), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut NATIONALLICENCE 700 1- Nakamura Haruki Biological Information Research Center (BIRC), National Institute of Advanced Industrial Science and Technology (AIST), 2-41-6, Aomi, 135-0064, Koto-ku, Tokyo, Japan aut NATIONALLICENCE 773 0- Journal of Computer-Aided Molecular Design Kluwer Academic Publishers 20/4(2006-04-01), 237-248 0920-654X 20:4<237 2006 20 10822 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer