AI Article Synopsis
- - New methods are required to improve the success rate of small-molecule drug discovery, particularly in the early stages of compound selection.
- - The AtlasCBS server uses Ligand Efficiency Indices (LEI) to create 2D dynamic visuals of target-ligand data, effectively separating chemical and biological aspects.
- - The server incorporates various databases like BindingDB and allows users to upload proprietary datasets, enhancing its utility in future drug design processes.
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.
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| http://dx.doi.org/10.1007/s10822-012-9587-5 | DOI Listing |
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