期刊名称：International Journal of Soft Computing & Engineering
电子版ISSN：2231-2307
出版年度：2014
卷号：4
期号：2
页码：92-96
出版社：International Journal of Soft Computing & Engineering
摘要：Genetic algorithms, can be used to solve NP-hard problems in various domains, including computer-aided drug design (CADD). As design & development of a drug molecule takes a number of man years and is also an expensive process, use of computer-aided techniques could help to reduce the time required and the cost of developing drugs. De novo drug design (DNDD) is one of the CADD technique used to design drug-like molecules virtually from smaller fragments/building blocks. This paper proposes a multi-objective genetic algorithm for the de novo design of novel molecules similar to a known reference molecule, possessing drug-like properties from a given set of input fragments and reference molecules. It could be used to design a variety of other virtual drug-like molecules by varying the input fragments and reference molecules based on the user requirement.
关键词：computer-aided drug design; de novo drug design; multi-objective genetic algorithm
