autogpa an automated 3d-qsar method based on pharmacophore alignment and grid potential analysis基于药效团autogpa自动化3 d-qsar方法校准和电网潜力分析.pdfVIP

Hindawi Publishing Corporation International Journal of Medicinal Chemistry Volume 2012, Article ID 498931, 9 pages doi:10.1155/2012/498931 Research Article AutoGPA: An Automated 3D-QSAR Method Based on Pharmacophore Alignment and Grid Potential Analysis Naoyuki Asakawa,1 Seiichi Kobayashi,1 Junichi Goto,1 and Noriaki Hirayama2 1 Science and Technology Systems Division, Computational Science Department, Ryoka Systems Inc., 1-28-38 Shinkawa, Chuo-ku, Tokyo 104-0033, Japan 2 Basic Medical Science and Molecular Medicine, Tokai University School of Medicine, 143 Shimokasuya, Isehara, Kanagawa 259-1143, Japan Correspondence should be addressed to Noriaki Hirayama, hirayama@is.icc.u-tokai.ac.jp Received 25 September 2012; Accepted 30 October 2012 Academic Editor: Armando Rossello Copyright © 2012 Naoyuki Asakawa et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. 3D-QSAR approach has been widely applied and proven to be useful in the case where no reliable crystal structure of the complex between a biologically active molecule and the receptor is available. At the same time, however, it also has highlighted the sensitivity of this approach. The main requirement of the traditional 3D-QSAR method is that molecules should be correctly overlaid in what is assumed to be the bioactive conformation. Identifying an active conformation of a flexible molecule is technically difficult. It has been a bottleneck in the application of the 3D-QSAR method. We have developed a 3D-QSAR software named AutoGPA especially based on an automatic pharmacophore alignment method in order to overcome this problem