Property-based characterization of kinase-like ligand space for library design and virtual screening

Dávid Bajusz, G. Ferenczy, György M. Keser

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A property-based desirability scoring scheme has been developed for kinase-focused library design and ligand-based pre-screening of large compound sets. The property distributions of known kinase inhibitors from the ChEMBL Kinase Sarfari database were investigated and used for a desirability function-based score. The scoring scheme is easily interpretable as it accounts for six molecular properties: topological polar surface area and the number of rotatable bonds, hydrogen bond donors, aromatic rings, nitrogen atoms and oxygen atoms. The performance of the Kinase Desirability Score (KiDS) is evaluated on both public and proprietary experimental screening data.

Original languageEnglish
Pages (from-to)1898-1904
Number of pages7
JournalMedChemComm
Volume6
Issue number10
DOIs
Publication statusPublished - 2015

Fingerprint

Digital Libraries
Screening
Phosphotransferases
Ligands
Atoms
Libraries
Hydrogen
Hydrogen bonds
Nitrogen
Databases
Oxygen

ASJC Scopus subject areas

  • Biochemistry
  • Pharmaceutical Science

Cite this

Property-based characterization of kinase-like ligand space for library design and virtual screening. / Bajusz, Dávid; Ferenczy, G.; Keser, György M.

In: MedChemComm, Vol. 6, No. 10, 2015, p. 1898-1904.

Research output: Contribution to journalArticle

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