Scientific Data (Sep 2022)
PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications
- Divya B. Korlepara,
- C. S. Vasavi,
- Shruti Jeurkar,
- Pradeep Kumar Pal,
- Subhajit Roy,
- Sarvesh Mehta,
- Shubham Sharma,
- Vishal Kumar,
- Charuvaka Muvva,
- Bhuvanesh Sridharan,
- Akshit Garg,
- Rohit Modee,
- Agastya P. Bhati,
- Divya Nayar,
- U. Deva Priyakumar
Affiliations
- Divya B. Korlepara
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- C. S. Vasavi
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Shruti Jeurkar
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Pradeep Kumar Pal
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Subhajit Roy
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Sarvesh Mehta
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Shubham Sharma
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Vishal Kumar
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Charuvaka Muvva
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Bhuvanesh Sridharan
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Akshit Garg
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Rohit Modee
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- Agastya P. Bhati
- Centre for Computational Science, Department of Chemistry, University College London
- Divya Nayar
- Department of Materials Science and Engineering, Indian Institute of Technology Delhi, Hauz Khas
- U. Deva Priyakumar
- Centre for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology
- DOI
- https://doi.org/10.1038/s41597-022-01631-9
- Journal volume & issue
-
Vol. 9,
no. 1
pp. 1 – 10
Abstract
Measurement(s) Binding Affinity Technology Type(s) Molecular dynamics simulation/MM-PBSA Factor Type(s) 3D-protein structures Sample Characteristic - Organism NA Sample Characteristic - Environment NA Sample Characteristic - Location NA
