The computer-aided drug design facility provides the discovery of novel therapeutic agents, rational drug design, and optimization of lead compounds, which can accelerate the speed of drug development. The facility is equipped with high-performance computing cluster, drug design software and computational chemistry software, such as Schrödinger, MOE, OpenEye and other specialized drug design software, to ensure long-term, stable and high-speed virtual screening, optimization and design evaluation.

Currently, the facility mainly provides virtual high-throughput screening based on physical model or AI model, ADMET property prediction, protein structure prediction, receptor-ligand binding free energy calculation etc., and continues to develop and expand more services.

Tel: 62780749