Designing focused libraries using MoSELECT.

ABSTRACT

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.