An approach to in-silico drug design utilizing chemoinformatics

Abstract

De novo drug design has been an active research area over the past decades. Recent advancement of chemoinformatics technology enabled us to propose various novel approaches for de novo drug design. Many successful examples of practical applications of de novo design in combination with synthetic chemistry and biological assays have been reported as journal papers. Recently, the author and co-workers proposed a novel approach to design drug-like molecules by using molecular fragments and an evolutionary algorithm. Our methodology and the results obtained by computational experiments will be shown in the presentation.