Designing focused libraries using MoSELECT
Designing focused libraries using MoSELECT
复制标题
DOI：
10.1016/s1093-3263(01)00150-4
复制
发表时间：
2002-06-01
影响因子：
2.9
通讯作者：
Green, DVS
中科院分区：
文献类型：
--
作者：
Gillet, VJ;Willett, P;Green, DVS
在设计组合库时，通常需要同时优化库的多个属性，并且这些属性通常是相互竞争的。例如，设计一个围绕给定目标分子的文库，理想情况下应该具有最小的成本，并且还包含生物可利用的分子。本文介绍了基于多目标遗传算法的多目标库设计程序MoSELECT。MoSELECT搜索虚拟组合库的积空间以生成一组等效解，其中每个解表示虚拟库在多个目标上优化的组合子集。解决方案家族允许探索目标之间的关系，从而使图书馆设计师能够在适当的折衷解决方案上做出明智的选择。实验报告中，MoSELECT已应用于各种重点库的设计。(C) 2002爱思唯尔科学有限公司版权所有。
When designing a combinatorial library it is usually desirable to optimise multiple properties of the library simultaneously and often the properties are in competition with one another. For example, a library that is designed to be focused around a given target molecule should ideally have minimum cost and also contain molecules that are bioavailable. In this paper, we describe the program MoSELECT for multiobjective library design that is based on a multiobjective genetic algorithm (MOGA). MoSELECT searches the product-space of a virtual combinatorial library to generate a family of equivalent solutions where each solution represents a combinatorial subset of the virtual library optimised over multiple objectives. The family of solutions allows the relationships between the objectives to be explored and thus enables the library designer to make an informed choice on an appropriate compromise solution. Experiments are reported where MoSELECT has been applied to the design of various focused libraries. (C) 2002 Elsevier Science Inc. All rights reserved.