Optimization of Cavity-Based Negative Images to Boost Docking Enrichment in Virtual Screening-Reference-Cited by-同舟云学术

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Optimization of Cavity-Based Negative Images to Boost Docking Enrichment in Virtual Screening

Published:2022-02-08 Issue:4 Volume:62 Page:1100-1112
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Kurkinen Sami T.¹²³^ORCID,Lehtonen Jukka V.⁴⁵,Pentikäinen Olli T.¹²³^ORCID,Postila Pekka A.¹²³^ORCID

Affiliation:

1. Institute of Biomedicine, Integrative Physiology and Pharmacy, University of Turku, FI-20014 Turku, Finland

2. Aurlide Ltd., FI-21420 Lieto, Finland

3. InFLAMES Research Flagship Center, University of Turku, FI-20014 Turku, Finland

4. Structural Bioinformatics Laboratory, Biochemistry, Faculty of Science and Engineering, Åbo Akademi University, FI-20500 Turku, Finland

5. InFLAMES Research Flagship Center, Åbo Akademi University, FI-20500 Turku, Finland

Funder

Biocenter Finland

Terveyden Tutkimuksen Toimikunta

Suomen Kulttuurirahasto

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.1c01145

Reference56 articles.

1. Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

2. Software for molecular docking: a review

3. Docking, virtual high throughput screening and in silico fragment-based drug design

4. Docking and scoring in virtual screening for drug discovery: methods and applications

5. Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Building shape-focused pharmacophore models for effective docking screening;Journal of Cheminformatics;2024-08-09

2. Virtual Screening Strategy to Identify Retinoic Acid-Related Orphan Receptor γt Modulators;Molecules;2023-04-13

3. Ligand-Enhanced Negative Images Optimized for Docking Rescoring;International Journal of Molecular Sciences;2022-07-17

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