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

The creation of the PLAS-20K dataset was primarily motivated by the need for high-quality datasets that can support the development of advanced algorithms and drive significant advancements in drug development. The PLAS-20K dataset comprises a diverse collection of protein-ligand (PL) complexes, comprising 19500 protein-ligand complexes, and their corresponding binding affinities, derived from an extensive collection of 97,500 independent molecular dynamics simulations.