AtlasCBS: a web server to map and explore chemico-biological space.
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.
Departamento de Farmacología, Universidad de Alcalá, 28871, Alcalá de Henares, Madrid, Spain.
Alvaro
A
Cortés-Cabrera
Antonio
A
Morreale
Federico
F
Gago
Celerino
C
Abad-Zapatero
D030562:Databases, Protein; D055808:Drug Discovery; D020407:Internet; D008024:Ligands; D054852:Small Molecule Libraries; D014584:User-Computer Interface
D008024:Ligands; D054852:Small Molecule Libraries