PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

PLAS-20k: Extended Dataset of Protein-Ligand Affinities from MD Simulations for Machine Learning Applications

Abstract Computing binding affinities is of great importance in drug discovery pipeline and its prediction using advanced machine learning methods still remains a major challenge as the existing datasets and models do not consider the dynamic features of protein-ligand interactions. To this end, we...

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Main Authors: Divya B. Korlepara, Vasavi C. S., Rakesh Srivastava, Pradeep Kumar Pal, Saalim H. Raza, Vishal Kumar, Shivam Pandit, Aathira G. Nair, Sanjana Pandey, Shubham Sharma, Shruti Jeurkar, Kavita Thakran, Reena Jaglan, Shivangi Verma, Indhu Ramachandran, Prathit Chatterjee, Divya Nayar, U. Deva Priyakumar
Format: Article
Language:English
Published: Nature Portfolio 2024-02-01
Series:Scientific Data
Online Access:https://doi.org/10.1038/s41597-023-02872-y

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