期刊
DRUG DISCOVERY TODAY
卷 15, 期 19-20, 页码 804-811出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2010.08.004
关键词
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资金
- Abbott Laboratories
- AGAUR Foundation
- Wellcome Trust
We propose a numerical framework that permits an effective atlas-like representation of chemico-biological space based on a series of Cartesian planes mapping the ligands with the corresponding targets connected by an affinity parameter (K(i) or related). The numerical framework is derived from the concept of ligand efficiency indices, which provide a natural coordinate system combining the potency toward the target (biological space) with the physicochemical properties of the ligand (chemical space). This framework facilitates navigation in the multidimensional drug discovery space using map-like representations based on pairs of combined variables related to the efficiency of the ligands per Dalton (molecular weight or number of non-hydrogen atoms) and per unit of polar surface area (or number of polar atoms).
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