An Invitation to Open Innovation in Malaria Drug Discovery: 47 Quality Starting Points from the TCAMS.
An Invitation to Open Innovation in Malaria Drug Discovery: 47 Quality Starting Points from the TCAMS.
Félix Calderón,David Barros,11 Authors,Julia Castro
TLDR
This work has identified 47 starting points for lead optimization by using an agglomerative structural clustering technique followed by computational filters such as antimalarial activity, physicochemical properties, and dissimilarity to known antimalaria structures.
Abstract
In 2010, GlaxoSmithKline published the structures of 13533 chemical starting points for antimalarial lead identification. By using an agglomerative structural clustering technique followed by computational filters such as antimalarial activity, physicochemical properties, and dissimilarity to known antimalarial structures, we have identified 47 starting points for lead optimization. Their structures are provided. We invite potential collaborators to work with us to discover new clinical candidates.