Recent advances in computer hardware and software have rendered computer-aided drug design (CADD) more and more powerful. At the same time, there is a huge increase in the number of protein-ligand complex structures available in PDB databank due to advances in structural biology techniques. In this talk, I will present our efforts towards effective and efficient utilization of structural information to enhance the accuracy of CADD within the framework of molecular docking and of molecular generative models, respectively. I will also share some recent results in developing antibacterial and antiviral agents with novel scaffolds.

Efficient utilization of structural information in computer-aided drug design

ACS Spring 2022

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