Profacgen, a biotechnology company that provides custom protein services in the biological sciences, recently enhanced its structure-based virtual screening service for scientists in the field of drug discovery and lead optimization.

In structure-based virtual screening (SBVS), potential compounds are computationally docked into the 3D structure of the biological target using biophysical techniques including X-ray crystallography, NMR spectroscopy, and cryo-electron microscopy, homology modeling, or molecular dynamics simulation. Then, the projected binding affinity or complementarity of these docked molecules to the binding site, among other factors, are used to rank them. Only a small number of the top-ranked compounds are typically chosen as candidates for additional experimental tests.

In order to investigate the likely poses of a compound, rescore molecules, investigate the significance of water molecules, investigate the pathways of interactions (e.g., kinetic of binding, unbinding event), investigate target flexibility, explore binding pockets and/or discover cryptic pockets, and rationalize allosteric events, Profacgen's expertise applies molecular dynamics in SBVS.

The enhanced SBVS services at Profacgen now covers every step of the process, from the preliminary steps of pre-processing receptors and libraries to docking, scoring, and post-processing of the top-scoring hits. Besides, a variety of postprocessing techniques are employed including consensus docking and scoring, rescoring with more exact estimations of the binding free energy, or using machine learning scoring methods, serving as critical tools for facilitating fast and cost-efficient drug discovery and lead optimization.

Service Advantages

State-of-the-art SBVS techniques and software tools

Integrated in silico and experimental team

Super high-performance computer cluster with total 60 blades and 720 cores

Molecular docking, molecular dynamics simulations, free energy calculations

Affinity prediction, fragment-based approaches, handling of protein flexibility

“Upon the update, we are now able to provide highly efficient SBVS services by fast and accurate molecular docking and scoring procedures. And we can also provide fragment-based de novo ligand design and receptor-based pharmacophore screening for your research project.” Commented Crystal, the chief marketing staff at Profacgen.

To know more detailed information about the structure-based virtual screening service provided by Profacgen, please visit https://www.profacgen.com/services/structure-based-virtual-screening-sbvs.