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J Comput Aided Mol Des. 1995 Feb;9(1):13-32.

PRO-LIGAND: an approach to de novo molecular design. 1. Application to the design of organic molecules.

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1
Proteus Molecular Design Ltd., Macclesfield, Cheshire, U.K.

Abstract

An approach to de novo molecular design, PRO-LIGAND, has been developed that, in the environment of a large, integrated molecular design and simulation system, provides a unified framework for the generation of novel molecules which are either similar or complementary to a specified target. The approach is based on a methodology that has proved to be effective in other studies--placing molecular fragments upon target interaction sites-but incorporates many novel features such as the use of a rapid graph-theoretical algorithm for fragment placing, a generalised driver for structure generation which offers a large variety of fragment assembly strategies to the user and the pre-screening of library fragments. After a detailed description of the relevant modules of the package, PRO-LIGAND's efficacy in aiding rational drug design is demonstrated by its ability to design mimics of methotrexate and potential inhibitors for dihydrofolate reductase and HIV-1 protease.

PMID:
7751867
[Indexed for MEDLINE]
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