PLAS-5k: Dataset of Protein-Ligand Affinities from Molecular Dynamics for Machine Learning Applications

Computational methods and recently modern machine learning methods have played a key role in structure-based drug design. Though several benchmarking datasets are available for machine learning applications in virtual screening, accurate prediction of binding affinity for a protein-ligand complex re...

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Detalles Bibliográficos
Autores principales: Korlepara, Divya B., Vasavi, C. S., Jeurkar, Shruti, Pal, Pradeep Kumar, Roy, Subhajit, Mehta, Sarvesh, Sharma, Shubham, Kumar, Vishal, Muvva, Charuvaka, Sridharan, Bhuvanesh, Garg, Akshit, Modee, Rohit, Bhati, Agastya P., Nayar, Divya, Priyakumar, U. Deva
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Data Descriptor
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9451116/
https://www.ncbi.nlm.nih.gov/pubmed/36071074
http://dx.doi.org/10.1038/s41597-022-01631-9

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