Flux (1): a virtual synthesis scheme for fragment-based de novo design.

Abstract excerpt

It is demonstrated that the fragmentation of druglike molecules by applying simplistic pseudo-retrosynthesis results in a stock of chemically meaningful building blocks for de novo molecule generation. A stochastic search algorithm in conjunction with ligand-based similarity scoring (Flux: fragment-based ligand builder reaxions) facilitated the generation of new molecules using a single known reference compound...

Topics

Share this publication in a Topic to start or enrich a Post.

• Share to Algorithms
• Share to Drug Design
• Share to Factor Xa