Journal of Computer-Aided Molecular Design

, Volume 26, Issue 9, pp 995–1003 | Cite as

AtlasCBS: a web server to map and explore chemico-biological space

  • Álvaro Cortés-Cabrera
  • Antonio Morreale
  • Federico Gago
  • Celerino Abad-Zapatero
Article

Abstract

New approaches are needed that can help decrease the unsustainable failure in small-molecule drug discovery. Ligand Efficiency Indices (LEI) are making a great impact on early-stage compound selection and prioritization. Given a target-ligand database with chemical structures and associated biological affinities/activities for a target, the AtlasCBS server generates two-dimensional, dynamical representations of its contents in terms of LEI. These variables allow an effective decoupling of the chemical (angular) and biological (radial) components. BindingDB, PDBBind and ChEMBL databases are currently implemented. Proprietary datasets can also be uploaded and compared. The utility of this atlas-like representation in the future of drug design is highlighted with some examples. The web server can be accessed at http://ub.cbm.uam.es/atlascbs and https://www.ebi.ac.uk/chembl/atlascbs.

Keywords

Ligand efficiency indices Chemico-biological space Structure–activity databases AtlasCBS server Efficiency-based drug design Efficiency planes 

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Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  • Álvaro Cortés-Cabrera
    • 1
    • 2
    • 3
  • Antonio Morreale
    • 3
  • Federico Gago
    • 1
    • 2
  • Celerino Abad-Zapatero
    • 1
    • 2
    • 4
  1. 1.Departamento de FarmacologíaUniversidad de AlcaláAlcalá de Henares, MadridSpain
  2. 2.Unidad Asociada Instituto de Química Médica (CSIC)MadridSpain
  3. 3.Unidad de BioinformáticaCentro de Biología Molecular Severo Ochoa (CSIC-UAM)MadridSpain
  4. 4.Center for Pharmaceutical BiotechnologyUniversity of Illinois at ChicagoChicagoUSA

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