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

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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

Citing Articles

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This article has been cited by 2 ACS Journal articles (2 most recent appear below).

• 

  A Divergent SAR Study Allows Optimization of a Potent 5-HT_2c Inhibitor to a Promising Antimalarial Scaffold

  Félix Calderón, Jaume Vidal-Mas, Jeremy Burrows, Juan Carlos de la Rosa, María Belén Jiménez-Díaz, Teresa Mulet, Sara Prats, Jorge Solana, Michael Witty, Francisco Javier Gamo, and Esther Fernández
  ACS Medicinal Chemistry Letters2012 Article ASAP

  • A Divergent SAR Study Allows Optimization of a Potent 5-HT_2c Inhibitor to a Promising Antimalarial Scaffold

    Félix Calderón, Jaume Vidal-Mas, Jeremy Burrows, Juan Carlos de la Rosa, María Belén Jiménez-Díaz, Teresa Mulet, Sara Prats, Jorge Solana, Michael Witty, Francisco Javier Gamo, and Esther Fernández
    ACS Medicinal Chemistry Letters2012 Article ASAP

    From the 13 533 chemical structures published by GlaxoSmithKline in 2010, we identified 47 quality starting points for lead optimization. One of the most promising hits was the TCMDC-139046, a molecule presenting an indoline core, which is well-known for ...

    Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links
• 

  Cyclopropyl Carboxamides: A New Oral Antimalarial Series Derived from the Tres Cantos Anti-Malarial Set (TCAMS)

  Lourdes Rueda, Isabel Castellote, Julia Castro-Pichel, Maria J. Chaparro, Juan Carlos de la Rosa, Adolfo Garcia-Perez, Mariola Gordo, Maria Belen Jimenez-Diaz, Albane Kessler, Simon J.F. Macdonald, Maria Santos Martinez, Laura M. Sanz, Francisco Javier Gamo, and Esther Fernandez
  ACS Medicinal Chemistry Letters2011 2 (11), 840-844

  • Cyclopropyl Carboxamides: A New Oral Antimalarial Series Derived from the Tres Cantos Anti-Malarial Set (TCAMS)

    Lourdes Rueda, Isabel Castellote, Julia Castro-Pichel, Maria J. Chaparro, Juan Carlos de la Rosa, Adolfo Garcia-Perez, Mariola Gordo, Maria Belen Jimenez-Diaz, Albane Kessler, Simon J.F. Macdonald, Maria Santos Martinez, Laura M. Sanz, Francisco Javier Gamo, and Esther Fernandez
    ACS Medicinal Chemistry Letters2011 2 (11), 840-844

    Rapid triaging of three series of related hits selected from the Tres Cantos Anti-Malarial Set (TCAMS) are described. A triazolopyrimidine series was deprioritized due to delayed inhibition of parasite growth. A lactic acid series has derivatives with IC...

    Abstract | Full Text HTML | Hi-Res PDF | PDF w/ Links

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