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Number of results
2019 | 76 | 4 | 761-768

Article title

Scoring ligand efficiency

Content

Title variants

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

Year

Volume

76

Issue

4

Pages

761-768

Physical description

Dates

published
2019-08-30

Contributors

References

Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.doi-10_32383_appdr_103847
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