Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations-Reference-Cited by-同舟云学术

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Cosolvent and Dynamic Effects in Binding Pocket Search by Docking Simulations

Published:2021-11-03 Issue:11 Volume:61 Page:5508-5523
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Szabó P. Bernát¹²^ORCID,Sabanés Zariquiey Francesc¹^ORCID,Nogueira Juan J.²³^ORCID

Affiliation:

1. Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Leuven, Belgium

2. Department of Chemistry, Universidad Autónoma de Madrid, Calle Francisco Tomás y Valiente, 7, 28049 Madrid, Spain

3. IADCHEM, Institute for Advanced Research in Chemistry, Universidad Autónoma de Madrid, Calle Francisco Tomás y Valiente, 7, 28049 Madrid, Spain

Funder

Comunidad de Madrid

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.1c00924

Reference93 articles.

1. Computer-Aided Identification of Trypanosoma brucei Uridine Diphosphate Galactose 4′-Epimerase Inhibitors: Toward the Development of Novel Therapies for African Sleeping Sickness

2. Non‐Bisphosphonate Inhibitors of Isoprenoid Biosynthesis Identified via Computer‐Aided Drug Design

3. Virtual Screening Based on Ensemble Docking Targeting Wild‐Type p53 for Anticancer Drug Discovery

4. Virtual Screening of Human 5-Aminoimidazole-4-carboxamide Ribonucleotide Transformylase against the NCI Diversity Set by Use of AutoDock to Identify Novel Nonfolate Inhibitors

5. Structure-Based Virtual Screening and Biological Evaluation of Mycobacterium tuberculosis Adenosine 5′-Phosphosulfate Reductase Inhibitors

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1. Sulphated natural bio-polysaccharide grafted magnetic nanoparticles: Experimental and simulation towards safe and biocompatible polymeric membrane;Journal of Membrane Science;2024-12

2. Exploring Aromatic Cage Flexibility Using Cosolvent Molecular Dynamics Simulations─An In-Silico Case Study of Tudor Domains;Journal of Chemical Information and Modeling;2024-05-21

3. An Exploration of Small Molecules That Bind Human Single-Stranded DNA Binding Protein 1;Biology;2023-11-06

4. Automatic characterization of drug/amino acid interactions by energy decomposition analysis;Theoretical Chemistry Accounts;2023-05-15

5. Automatic Characterization of Drug/Amino Acid Interactions by Energy Decomposition Analysis;2023-03-15

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