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Molecular Docking & Scoring in Drug Leads Development
Computer-aided molecular modeling and design have
emerged as the most important tools in the identification
of new leads at tremendous speed and low cost. As the
number of pharmaceutical targets might be predicted
to increase as accessible to the sequences of the entire
human genome, a crucial step is the fast and cost-effective identification of drugable lead compounds for specific biological targets.
At  we
have developed the comprehensive and searchable 3D
libraries (CSL) over three (3) million chemicals
and 40000 natural compounds. We have also created
an in-house technology of PC-based virtual Molecular
Docking & Scoring High-throughput Target Screening
(vHTS™) system to identify and score novel
small inhibitory molecules for further leads evaluation. We have discovered several potent small molecular inhibitors of pharmaceutical targets such as Bcl-2, XIAP, PTEN, NCadherin, and HLA proteins.
Features and advantages of vHTS™ system:
- Faster (Hits generation & score in less
than a week from millions of compounds)
- Cost-effective (Inexpensive)
- More specific (Less toxicity)
- Higher success rate (Lower compound attrition)
What we can do for you:
- Target modeling: Generate the 3D model of the desired target protein via homology modeling. Determine the active site of the target protein.
- Small molecule libraries: Create 3D compound library for virtual screening &
provide natural product libraries for screening.
- Computer modeling: Predict the binding mode of ligand to their receptors.
- Virtual screening: Structure-based high-throughput docking to find lead compounds; pharmacophore-based screening to find similar compounds;
cross screening to identify multiplecomponent drugs; inverse screening to discover multipletargets drugs.
- Post-processing: Scoring to separate binders and non-binders;
converting to show chemical structures and binding modes of screened compounds.
Questions? Please Contact
Us.
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