A genetic algorithm for the automated generation of molecules within constraints |
| |
Authors: | R. C. Glen A. W. R. Payne |
| |
Affiliation: | (1) Department of Physical Sciences, Wellcome Research Laboratories, Langley Court, BR3 3BS Beckenham, Kent, U.K.;(2) Information Services Division, Wellcome Research Laboratories, Langley Court, BR3 3BS Beckenham, Kent, U.K. |
| |
Abstract: | Summary A genetic algorithm has been designed which generates molecular structures within constraints. The constraints may be any useful function, for example an enzyme active site, a pharmacophore or molecular properties from pattern recognition or rule-induction analyses. The starting point may be random or may utilise known molecules. These are modified to grow into families of structures which, using the evolutionary operators of selection, crossover and mutation evolve to better fit the constraints. The basis of the algorithm is described together with some applications in lead generation, 3D database construction and drug design. Genetic algorithms of this type may have wider applications in chemistry, for example in the design and optimisation of new polymers, materials (e.g. superconducting materials) or synthetic enzymes. |
| |
Keywords: | De novo drug design Evolution Automated structure generation 3D database Expert system |
本文献已被 SpringerLink 等数据库收录! |
|