Drug design

The latest and most advanced cluster and computational software as well as the expertise guarantee the excellent performance of all aspects of molecular modeling. We successfully applied both hardware and soft skills to our client's drug discovery programs and computational chemistry projects in virtual screening, pharmacophore modeling, lead optimization to the ADMET analysis. By utilizing the powerful HP cluster with 56 blades and 672 cores, the massive virtual screening experiments with better accuracy and ease can be performed.

In Silico - Resources

Hardware: Super high-performance computer cluster with total 60 blades and 720 cores to evaluate >1,000,000 compounds in 10 days.

Databases: virtual compound database with more than 2 million unique compounds, including ZINC, MDDR, ACD, NCI, etc.

In-House Databases: Drug Information system

Virtual Screening

    ●  Molecular docking
    ●  Molecular dynamics simulations
    ●  Free energy calculations
    ●  Pharmacophore modeling

Structure Optimization

    ●  QSAR analysis  
    ●  Similarity Search  
    ●  Scaffold hopping

Library Design

    ●  Diverse library design 
    ●  Focused library design 
    ●  Combinatorial library design

ADME/T modeling
Lead Optimization

Drug Design