Molecular Jigsaws @ Quest Compbio
Pipelines that just fit

Our core strength lies in our computational pipelines that can be tailored to tackle difficult problems in early-stage drug discovery. These pipelines are founded on the bedrocks of molecular docking, homology modeling, MD Simulations, and free energy calculations tied together by a whole range of adaptable computational techniques and approaches. Depending on the requirements of each project an overall strategy encompassing these different approaches shall be devised.

A quick list of some particularly specialized areas of expertise within the company:
  • Fragment-based lead discovery (FBLD) – An approach that is rapidly increasing in popularity. We have computational pipelines especially suited to applications of FBLD.
  • G protein-coupled receptors (GPCRs) – This superfamily of membrane proteins are by far the largest class of drug targets. We have specialized GPCR pipelines to take advantage of the multiple recent developments in GPCR structural biology, and new paradigms in GPCR drug discovery.
  • Free energy perturbation (FEP) – A highly rigorous method to calculate free energy changes associated with a change from state A to state B. The increase in computational power makes it viable now to use FEP for various problems in biology and we are well-equipped to apply FEP to our projects in drug-discovery