The role of ligand efficiency metrics in drug discovery

Hopkins, Andrew L. and Keserű, György Miklós and Leeson, Paul D. and Rees, David C. and Reynolds, Charles H. (2014) The role of ligand efficiency metrics in drug discovery. NATURE REVIEWS DRUG DISCOVERY, 13 (2). pp. 105-121. ISSN 1474-1776

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The judicious application of ligand or binding efficiencies, which quantify the molecular properties required to gain binding affinity for a drug target, is gaining traction in the selection and optimisation of fragments, hits, and leads. Retrospective analysis of recently marketed oral drugs shows that they frequently have highly optimised ligand efficiency values for their target. Optimising ligand efficiencies based on both molecular size and lipophilicity, when set in the context of the specific target, has the potential to ameliorate the molecular inflation that pervades current practice in medicinal chemistry, and to increase the developability of drug candidates.

Item Type: Article
Subjects: Q Science / természettudomány > QD Chemistry / kémia
Q Science / természettudomány > QD Chemistry / kémia > QD04 Organic chemistry / szerves kémia
R Medicine / orvostudomány > RM Therapeutics. Pharmacology / terápia, gyógyszertan
Depositing User: MTMT SWORD
Date Deposited: 19 May 2014 12:08
Last Modified: 19 May 2014 12:08

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