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

AuthorsCortés Cabrera, Álvaro ; Morreale, Antonio ; Gago, Federico ; Abad-Zapatero, Cele
KeywordsStructure–activity databases
Efficiency-based drug design
Efficiency planes
Chemico-biological space
Atlas CBS server
Ligand efficiency indices
Issue Date2012
PublisherKluwer Academic Publishers
CitationJournal of Computer-Aided Molecular Design 26: 995- 1003 (2012)
AbstractNew 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. © Springer Science+Business Media B.V. 2012.
Identifiersdoi: 10.1007/s10822-012-9587-5
issn: 0920-654X
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