DOGS: reaction-driven de novo design of bioactive compounds.

ABSTRACT: We present a computational method for the reaction-based de novo design of drug-like molecules. The software DOGS (Design of Genuine Structures) features a ligand-based strategy for automated 'in silico' assembly of potentially novel bioactive compounds. The quality of the designed compounds is assessed by a graph kernel method measuring their similarity to known bioactive reference ligands in terms of structural and pharmacophoric features. We implemented a deterministic compound construction procedure that explicitly considers compound synthesizability, based on a compilation of 25'144 readily available synthetic building blocks and 58 established reaction principles. This enables the software to suggest a synthesis route for each designed compound. Two prospective case studies are prese

SUBMITTER: Hartenfeller M 

PROVIDER: S-EPMC3280956 | biostudies-literature | 2012

REPOSITORIES: biostudies-literature