PLAS-20K

The rapid advancement of computing technologies, particularly AI, has transformed numerous fields, including drug discovery. ML is pivotal throughout drug development, but accessing high-quality data remains challenging due to cost constraints. To address this, researchers are turning to computational methods for data generation. Dynamic structures are crucial for guiding compound design and evaluating protein-ligand interactions, yet existing datasets lack such data. IIIT-H/Ihub-Data aims to create PLAS-20k, the largest collection (~20000 protein ligand complexes (PLC)) of molecular dynamics trajectories. This dataset is therefore enriched with information of binding energy scores corresponding to each dynamic coordinates generated for each PLC. A correlation of 0.53 is obtained with the corresponding ground truth binding affinity for the experimental PLCs (~ 6600) within the dataset.