High-efficiency drug design research based on virtual high-throughput screening

Abstract

Drug screening is crucial in the entire pharmaceutical chain. There are about 3500W of known structural drug compound molecules in the world. The massive amount of data has led to an enormous screening task for a single protein target. Therefore, how accelerating the speed of high-throughput screening is an urgent problem. We combine the advantages of computer CPU multi-core for parallel optimization of D3DOCKxb to achieve accelerated drug screening.