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

作者：Cortes Cabrera Alvaro; Morreale Antonio; Gago Federico; Abad Zapatero Celerino^*

来源：Journal of Computer-Aided Molecular Design, 2012, 26(9): 995-1003.

DOI：10.1007/s10822-012-9587-5

• Ligand efficiency indices
• Chemicobiological space
• Structure-activity databases
• AtlasCBS server
• Efficiency-based drug design
• Efficiency planes

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/atlaschs.

• 出版日期2012-9