Combining Stochastic Deformation/Relaxation and Intermolecular Contacts Analysis for Extracting Pharmacophores from Ligand–Receptor Complexes-Reference-Cited by-同舟云学术

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Combining Stochastic Deformation/Relaxation and Intermolecular Contacts Analysis for Extracting Pharmacophores from Ligand–Receptor Complexes

Published:2018-03-12 Issue:4 Volume:58 Page:879-893
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Hatmal Ma’mon M.¹,Taha Mutasem O.²^ORCID

Affiliation:

1. Department of Medical Laboratory Sciences, Faculty of Allied Health Sciences, The Hashemite University, P.O. Box 330127, Zarqa 13133, Jordan

2. Drug Discovery Unit, Department of Pharmaceutical Sciences, Faculty of Pharmacy, University of Jordan, Amman 11942, Jordan

Funder

Deanship of Scientific Research, University of Jordan

King Abdullah II Fund for Development

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.7b00708

Reference67 articles.

1. Ligand-based and structure-based approaches in identifying ideal pharmacophore against c-Jun N-terminal kinase-3

2. Insights into Protein–Ligand Interactions: Mechanisms, Models, and Methods

3. The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes

4. From the protein's perspective: the benefits and challenges of protein structure-based pharmacophore modeling

5. Computational chemogenomics

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1. Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study;Journal of Computer-Aided Molecular Design;2023-08-19

2. Augmenting bioactivity by docking‐generated multiple ligand poses to enhance machine learning and pharmacophore modelling: discovery of new TTK inhibitors as case study;Molecular Informatics;2023-06

3. A Click Synthesis, Molecular Docking and Biological Evaluation of 1,2,3-triazoles-benzoxazepine hybrid as potential anticancer agents;Medicinal Chemistry Research;2022-12-26

4. Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study;Journal of Computer-Aided Molecular Design;2022-01

5. Discovery of new Cdc2-like kinase 4 (CLK4) inhibitors via pharmacophore exploration combined with flexible docking-based ligand/receptor contact fingerprints and machine learning;RSC Advances;2022

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