An Invitation to Open Innovation in Malaria Drug Discovery: 47 Quality Starting Points from the TCAMS

Félix Calderón; David Barros; José María Bueno; José Miguel Coterón; Esther Fernández; Francisco Javier Gamo; José Luís Lavandera; María Luisa León; Simon J F Macdonald; Araceli Mallo; Pilar Manzano; Esther Porras; José María Fiandor; Julia Castro

doi:10.1021/ml200135p

An Invitation to Open Innovation in Malaria Drug Discovery: 47 Quality Starting Points from the TCAMS

ACS Med Chem Lett. 2011 Aug 3;2(10):741-6. doi: 10.1021/ml200135p. eCollection 2011 Oct 13.

Authors

Affiliations

¹ Tres Cantos Medicines Development Campus, DDW, GlaxoSmithKline , Severo Ochoa 2, 28760 Tres Cantos, Spain.
² Medicines for Malaria Venture (MMV) , 20, route de Pré-Bois-PO Box 1826, 1215 Geneva 15, Switzerland.

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.

Keywords: Malaria; TCAMS; lead optimization; open innovation.