• Computational Chemistry_Final
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Computational Drug Discovery

Computer-Aided Drug Design (CADD)

Working closely with the chemists at Pharmaron and from our partners, our experienced modeling group utilizes various state-of-the-art tools to suggest new designs proactively in order to help solve specific issues (such as novelty, potency, selectivity, metabolic stability, et al) efficiently in lead identification or lead optimization.

Structure-based Drug Design

  • Docking and virtual screening
  • Homology modeling
  • De novo ligand growth and optimization

Ligand-based Drug Design

  • Pharmacophore modeling and virtual screening
  • QSAR
  • Conformational analysis

In silico ADMET

  • Fast prediction of physical properties, such as solubility, logP, pKa, logD and permeability
  • Ligand-based or structure-based models for hERG and P450 enzymes

Computational Library Design

  • Explore a diverse chemical space filtered by docking results and physical properties
  • Consideration of synthetic paths and available intermediates

Structural Biology Services

Structural biology plays a critical role in modern drug design, especially when it is integrated with medicinal and computational chemistry. The Structural Biology Group at Pharmaron has a strong track record of determining crystal structures for novel and difficult proteins, providing high resolution structures and conducting routine structural biology work such as soaking, co-crystallization and structure refinement. In addition to functioning as an independent service unit, the group is also strongly integrated with computational chemistry groups as part of the Computational Drug Discovery Department; provides unique and integrated ideas for designing drug candidates.

Our service can be FTE-based or FFS-based in the following areas:

  • Structure for novel protein
  • Protein-ligand complex structure by co-crystallization or soaking
  • Fragment-based drug design
  • Structure-based drug design integrated with computational chemistry group