Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release

Babuji, Yadu; Blaiszik, Ben; Brettin, Tom; Chard, Kyle; Chard, Ryan; Clyde, Austin; Foster, Ian; Hong, Zhi; Jha, Shantenu; Li, Zhuozhao; Liu, Xuefeng; Ramanathan, Arvind; Ren, Yi; Saint, Nicholaus; Schwarting, Marcus; Stevens, Rick; Dam, Hubertus van; Wagner, Rick

Researchers across the globe are seeking to rapidly repurpose existing drugs or discover new drugs to counter the the novel coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). One promising approach is to train machine learning (ML) and artificial intelligence (AI) tools to screen large numbers of small molecules. As a contribution to that effort, we are aggregating numerous small molecules from a variety of sources, using high-performance computing (HPC) to computer diverse properties of those molecules, using the computed properties to train ML/AI models, and then using the resulting models for screening. In this first data release, we make available 23 datasets collected from community sources representing over 4.2 B molecules enriched with pre-computed: 1) molecular fingerprints to aid similarity searches, 2) 2D images of molecules to enable exploration and application of image-based deep learning methods, and 3) 2D and 3D molecular descriptors to speed development of machine learning models. This data release encompasses structural information on the 4.2 B molecules and 60 TB of pre-computed data. Future releases will expand the data to include more detailed molecular simulations, computed models, and other products.