Scoring Ligand Efficiency: Potency, Ligand Efficiency and Product Ligand Efficiency within Big Data Landscape

Polanski J, Pedrys A, Duszkiewicz R, Gasteiger J (2019)

Publication Type: Journal article

Publication year: 2019

Journal

Letters in Drug Design & Discovery Bentham Science Publishers

Book Volume: 16

Pages Range: 1258-1263

Journal Issue: 11

DOI: 10.2174/1570180816666190112154505

Abstract

Background: Potency is the broadest available biological activity data type. In turn, Ligand Efficiency (LE) is a molecular descriptor that probes the ratio of potency vs Heavy Atom Count (HAC), which emphasizes low HAC more than potency and thus has drawbacks as an estimator of drug candidates. The objective was to design a novel transform to probe potency and HAC interaction in which potency and HAC would be balanced more evenly.

Authors with CRIS profile

Johann Gasteiger Naturwissenschaftliche Fakultät

Additional Organisation(s)

Computer-Chemie-Centrum

Involved external institutions

University of Silesia in Katowice / Uniwersytet Śląski w Katowicach PL Poland (PL)

How to cite

APA:

Polanski, J., Pedrys, A., Duszkiewicz, R., & Gasteiger, J. (2019). Scoring Ligand Efficiency: Potency, Ligand Efficiency and Product Ligand Efficiency within Big Data Landscape. Letters in Drug Design & Discovery, 16(11), 1258-1263. https://dx.doi.org/10.2174/1570180816666190112154505

MLA:

Polanski, Jaroslaw, et al. "Scoring Ligand Efficiency: Potency, Ligand Efficiency and Product Ligand Efficiency within Big Data Landscape." Letters in Drug Design & Discovery 16.11 (2019): 1258-1263.

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