Validation of a Field-Based Ligand Screener Using a Novel Benchmarking Data Set for Assessing 3D-Based Virtual Screening Methods-Reference-Cited by-同舟云学术

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Validation of a Field-Based Ligand Screener Using a Novel Benchmarking Data Set for Assessing 3D-Based Virtual Screening Methods

Published:2021-11-18 Issue:12 Volume:61 Page:5841-5852
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Giangreco Ilenia¹^ORCID,Mukhopadhyay Abhik¹,Cole Jason C.¹^ORCID

Affiliation:

1. Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K.

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.1c00866

Reference37 articles.

1. Virtual ligand screening: strategies, perspectives and limitations

2. Discovery of potential pancreatic cholesterol esterase inhibitors using pharmacophore modelling, virtual screening, and optimization studies

3. Ligand-Based Virtual Screening Approach Using a New Scoring Function

4. Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

5. Automated docking of flexible ligands: Applications of autodock

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1. What has scripting ever done for us? The CSD Python application programming interface (API);Journal of Applied Crystallography;2024-07-29

2. On the relevance of query definition in the performance of 3D ligand-based virtual screening;Journal of Computer-Aided Molecular Design;2024-04-04

3. Natural Compounds as DPP-4 Inhibitors: 3D-Similarity Search, ADME Toxicity, and Molecular Docking Approaches;Symmetry;2022-09-05

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