Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationships

Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationships

Abstract Background On the one hand, ligand efficiency (LE) and the binding efficiency index (BEI), which are binding properties (B) averaged versus the heavy atom count (HAC: LE) or molecular weight (MW: BEI), have recently been declared a novel universal tool for drug design. On the other hand, qu...

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Bibliographic Details
Main Authors: Jaroslaw Polanski, Aleksandra Tkocz, Urszula Kucia
Format: Article
Language:English
Published: BMC 2017-09-01
Series:Journal of Cheminformatics
Subjects:
Ligand efficiency
Ligand-target binding affinity
Fragmental metrics
Weight metrics
Molar metrics
Avogadro number
Online Access:http://link.springer.com/article/10.1186/s13321-017-0236-9

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http://link.springer.com/article/10.1186/s13321-017-0236-9

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