Prev. Article Next Article Table of Contents

Research Article

Rapid Evaluation of Molecular Shape Similarity Index Using Pairwise Calculation of the Nearest Atomic Distances

Takayuki Kotani* and Kunihiko Higashiura

Institute of Bio-Active Science, Nippon Zoki Pharmaceutical Company Ltd., Kinashi, Yashiro-cho, Kato-gun, Hyogo 673-1461, Japan

J. Chem. Inf. Comput. Sci., 2002, 42 (1), pp 58–63

DOI: 10.1021/ci010068d

Publication Date (Web): January 9, 2002

Corresponding author: fax: +81-795-42-5332; e-mail: t-kotani@ nippon-zoki.co.jp.

Abstract

Rapid evaluation method for obtaining molecular shape similarity index using pairwise calculation of the nearest atomic distance respected to the template atoms was investigated. This method for calculations of similarity indices remarkably reduced required time compared with hitherto methods (especially 2 or 3 orders of magnitude faster than the previous grid-based evaluation technique) and gave without clear loss of preciseness. The potential of these improvements and possible further enhancements are discussed.

View: Full Text HTML | Hi-Res PDF