A theoretical entropy score as a single value to express inhibitor selectivity |
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Authors: | Joost CM Uitdehaag Guido JR Zaman |
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Affiliation: | (1) Merck Research Laboratories, Department of Molecular Pharmacology and DMPK, PO Box 20, 5340 BH Oss, The Netherlands |
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Abstract: | Background Designing maximally selective ligands that act on individual targets is the dominant paradigm in drug discovery. Poor selectivity can underlie toxicity and side effects in the clinic, and for this reason compound selectivity is increasingly monitored from very early on in the drug discovery process. To make sense of large amounts of profiling data, and to determine when a compound is sufficiently selective, there is a need for a proper quantitative measure of selectivity. |
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