Scoring ligand efficiency

• Authors: Jaroslaw Polanski , Roksana Duszkiewicz , Anna Pedrys , Johann Gasteiger
• Languages of publication: EN

Abstracts

EN

Ligand efficiency (LE) is a molecular descriptor that probes the ratio of potency vs. heavy atom count (HAC). As an estimator of drug candidates, LE emphasizes a low heavy atom count more than potency. The objective was to design a novel transform where potency and the HAC would be balanced more evenly. A series of novel descriptors SCORE was defined to evaluate the co-influence of potency and the HAC. In particular, the product ligand efficiency (PLE) was designed and tested using the data of the ChEMBL, PubChem as well as the selected series of drugs and drug-fragments.

Keywords

EN

drugs; activity; drug design; ligand efficiency; PubChem; ChEMBL

• Journal: Acta Poloniae Pharmaceutica - Drug Research
• Year: 2019
• Volume: 76
• Issue: 4
• Pages: 761-768

Dates

published

2019-08-30

Contributors

author

Jaroslaw Polanski

author

Roksana Duszkiewicz

author

Anna Pedrys

author

Johann Gasteiger

Identifiers

DOI

10.32383/appdr/103847