ACS Medicinal Chemistry Letters · 2011 · 78 citations · 9 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryLead OptimizationChemical Space ExplorationComputational Drug DiscoveryHit-to-lead OptimizationHit-to-lead ProgressionLead Compound DesignLead DiscoveryAntimalarial AgentsAntimalarial Drug DevelopmentFiltersLead Compound IdentificationMolecular Property OptimizationPhysicochemical PropertiesStructure-based Lead DiscoveryStructure-based Lead Identification
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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Genome sequence of the human malaria parasite Plasmodium falciparum
Malcolm J. Gardner, Neil Hall, Eula Fung et al. · Nature · 2002 · 4.5K citations · Full text
Thousands of chemical starting points for antimalarial lead identification
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Chemical genetics of Plasmodium falciparum
W. Armand Guiguemde, Anang A. Shelat, David C. Bouck et al. · Nature · 2010 · 568 citations · Full text
David Plouffe, Achim Brinker, Case W. McNamara et al. · Proceedings of the National Academy of Sciences · 2008 · 452 citations · Full text