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

Research paper by Félix F Calderón, David D Barros, José María JM Bueno, José Miguel JM Coterón, Esther E Fernández, Francisco Javier FJ Gamo, José Luís JL Lavandera, María Luisa ML León, Simon J F SJ Macdonald, Araceli A Mallo, Pilar P Manzano, Esther E Porras, José María JM Fiandor, Julia J Castro

Indexed on: 13 Oct '11Published on: 13 Oct '11Published in: ACS Medicinal Chemistry Letters


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.

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