HOME > Drug Discovery > Drug Design > Lead Optimization

Followed by initial hit identification, further services are provided to optimize the activity and other properties of the hits to increase the likelihood for the success in clinic phase research. Initial hits are explored by creating a focused virtual library covering as many structural analogues of hits as possible and assessing the respective activities by stepwise scaffold constrained docking and more accurate binding free energy calculations to achieve a clear structure-activity relationship (SAR). After that, the binding pose of the most promising compounds in the optimization stage can be monitored and verified by solving co-crystal structure of the protein and ligands.

Lead optimization: Design and optimize lead compounds to improve potency, selectivity, physicochemical and pharmacology properties:

• Design, screen and synthesize the novel lead compound from scratch

• Design the focus libraries to find the diverse analogs

• Develop Quantitative Structure Activity Relationship (QSAR) model

• Optimize the structures by Scaffold hopping, pharmacophore modeling, similarity search

• Improve and optimize PK profile and in vivo efficacy

• Identify potential safety issues by screening assays