Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods-Reference-Cited by-同舟云学术

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Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods

Published:2022-09-16 Issue:2 Volume:13 Page:
ISSN:1759-0876
Container-title:WIREs Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Goel Manan¹,Aggarwal Rishal¹,Sridharan Bhuvanesh¹,Pal Pradeep Kumar¹,Priyakumar U. Deva¹^ORCID

Affiliation:

1. International Institute of Information Technology Hyderabad Telangana India

Funder

Science and Engineering Research Board

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1637

Reference86 articles.

1. Role of computer-aided drug design in modern drug discovery

2. Recent advances in structure-based rational drug design

3. sc-PDB: an Annotated Database of Druggable Binding Sites from the Protein Data Bank

4. Protein structure-based drug design: from docking to molecular dynamics

5. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

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2. Transformer technology in molecular science;WIREs Computational Molecular Science;2024-07

3. Unleashing the power of generative AI in drug discovery;Drug Discovery Today;2024-06

4. PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications;Scientific Data;2024-02-09

5. Application scenario-oriented molecule generation platform developed for drug discovery;Methods;2024-02

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