Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors <i>via</i> pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning-Reference-Cited by-同舟云学术

Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning

Published:2022 Issue:17 Volume:12 Page:10686-10700
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Al-Tawil Mai Fayiz¹,Daoud Safa²,Hatmal Ma'mon M.³,Taha Mutasem Omar¹^ORCID

Affiliation:

1. Department of Pharmaceutical Sciences, Faculty of Pharmacy, University of Jordan, Amman 11942, Jordan

2. Department of Pharmaceutical Chemistry and Pharmacognosy, Faculty of Pharmacy, Applied Sciences Private University, Amman, Jordan

3. Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, The Hashemite University, PO Box 330127, Zarqa 13133, Jordan

Abstract

Ligand-based pharmacophores, ligand–receptor contact fingerprints, physicochemical descriptors and machine learning were combined to probe binding of potent CLK4 antagonists. GFA-SVR gave the best model. Virtual screening identified 3 nanomolar hits.

Funder

Deanship of Academic Research, University of Jordan

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D2RA00136E

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