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• W2034653629 abstract "The definition and pragmatic implementation of biologically relevant chemical space is critical in addressing navigation strategies in the overlapping regions where chemistry and therapeutically relevant targets reside and, therefore, also key to performing an efficient drug discovery project. Here, we describe the development and implementation of a simple and robust method for representing biologically relevant chemical space as a general reference according to current knowledge, independently of any reference space, and analyzing chemical structures accordingly. Underlying our method is the generation of a novel descriptor (LiRIf) that converts structural information into a one-dimensional string accounting for the plausible ligand–receptor interactions as well as for topological information. Capitalizing on ligand–receptor interactions as a descriptor enables the clustering, profiling, and comparison of libraries of compounds from a chemical biology and medicinal chemistry perspective. In addition, as a case study, R-groups analysis is performed to identify the most populated ligand–receptor interactions according to different target families (GPCR, kinases, etc.), as well as to evaluate the coverage of biologically relevant chemical space by structures annotated in different databases (ChEMBL, Glida, etc.)." @default.
• W2034653629 created "2016-06-24" @default.
• W2034653629 creator A5027971106 @default.
• W2034653629 creator A5081476843 @default.
• W2034653629 date "2012-04-19" @default.
• W2034653629 modified "2023-10-10" @default.
• W2034653629 title "Using Novel Descriptor Accounting for Ligand–Receptor Interactions To Define and Visually Explore Biologically Relevant Chemical Space" @default.
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• W2034653629 doi "https://doi.org/10.1021/ci200627v" @default.
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• W2034653629 hasPublicationYear "2012" @default.
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