Computational Tools that Benefit Healthcare and Medicine

Drug Development

Computational Modeling

Remarks

Target Identification

Protein/Ligand Structure Prediction
Structure-based design can be carried out with nothing more than the target structure, which most often comes from X-ray crystallography, and graphics tools for placing small molecules in the proposed binding site.

Lead Generation

de novo design and docking
Desirable compounds from de novo design normally have to be synthesized, while compounds from virtual screening of commercial catalogs are typically purchased. In both cases, it is preferred to begin with a high-resolution crystal structure for a complex of the target protein with a ligand.

Lead Optimization

Free Energy Perturbation (FEP)
FEP provides formally rigorous means to compute free-energy changes. Relative FEP can be obtained by converting ligand X to ligand Y. For lead optimization it is sufficient to assess the effects of making changes or additions to a core structure in the same spirit as synthetic modifications.

Preclinical Trail

Side-effect Prediction (ADME filter, toxicirt prediction etc.)

Clinical Trail

Drug Efficacy Prediction