Techniques for the design of molecules and combinatorial chemical libraries

A number of evolutionary based techniques have been investigated in the field of in silico drug discovery. This paper contrasts previous work carried out within Evotec and the ACDDM Lab in the area of chemical library design with techniques currently under investigation for de novo molecule design. These drug design spaces are highly complex, and present many difficulties applying standard search and optimisation techniques. The problems dealing with these search spaces, and the application of computational techniques have been described along with reasons for selecting the most appropriate techniques mirroring the user processes in the laboratory.