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

ACS medicinal chemistry letters（2011）

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摘要

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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关键词

malaria,tcams,lead optimization,open innovation,text mining,bioinformatics,biomedical research

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