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MOLMAKER: de novo generation of 3D databases for use in drug design.

作者信息

Clark D E, Firth M A, Murray C W

机构信息

Proteus Molecular Design Ltd., Macclesfield, Cheshire, United Kingdom.

出版信息

J Chem Inf Comput Sci. 1996 Jan-Feb;36(1):137-45. doi: 10.1021/ci9502055.

DOI:10.1021/ci9502055
PMID:8576288
Abstract

A program, MOLMAKER, is described which, in conjunction with a 2D-3D conversion program and 3D database software, can generate de novo 3D databases to aid in drug design. MOLMAKER is based upon graph-theoretical techniques for vertex degree set generation and constructive enumeration of molecular graphs. The generated molecular graphs are then functionalised in a probabilistic manner but in accordance with various constraints specified by the user. The resulting connection tables can be converted into 3D structures by commercial software and loaded into a 3D database for pharmacophore searching. The utility of MOLMAKER is illustrated by two examples of interest from the recent scientific literature: the design of novel protein kinase C agonists and of a bridging ligand for cyclophilin-calcineurin.

摘要

相似文献

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