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

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.

SUBMITTER: Calderon F

PROVIDER: S-EPMC4018116 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature

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

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

ACS medicinal chemistry letters 20110803 10

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 candidat ...[more]

PMID: 24900261

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