Chemistry in Drug Design

The process of drug discovery involves the identification of molecular candidates, synthesis and test of chemical compounds for their pharmaceutical efficacy. Computer-Aided Drug Design (CADD) is a specialized sub-discipline of rational drug design that uses computational methods to investigate/predict drug-receptor interactions. Quantum mechanics (QM) is an essential tool in CADD research. High-throughput in silico screening of ligand binding (such as docking or QSAR) can significant reduce the time required for compound discovery and optimization. However, these rapid methods often lack the accuracy in exploring the binding mechanism details. On the contrary, we can obtain a more accurate representation of molecular systems with QM approaches.

Profacgen provides QM calculation service to describe the protein system, including ligands and solvent, in order to gain a better understanding of protein-ligand interactions with improved accuracy. The utility of QM can provide accurate force field parameters from results of ab initio calculations on small model structures. It can also explicitly describe the electronic structure of a molecule.

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