Protein-Target Modeling

• Force field homology protein modeling. Services
• q-hERG. hERG channel. Small molecules activity modeling. Software
• p450. human cytochrome p450. Small molecules activity modeling. Software
• GPCR. G-protein-coupled receptors. Small molecules activity modeling. Software

If the 3D protein structure is not available, for instance, it can not be obtained by X-ray diffraction, then our specialists can create a force-field homology model for your protein. This model can be used for docking as though you have the 3D protein structure in hand.

Force-field homology model is a force field model of the protein active site; it consists of electrostatic, van der Waals, and solvent potentials. This model is used for free binding energy calculations in the docking procedure.

The technology of creating force-field homology models for any protein structures was recently developed in Quantum Pharmaceuticals. It enables to produce in silico screening of large libraries (millions entities) against very important protein target with unresolved structure such as G-protein-coupled receptors, ion channels, human cytochrome p450, and other proteins. Every force-field homology model is validated on experimental data, or binding assays for the protein.

Quantum Pharmaceuticals has generated a new line of products based on force-field homology models: q-hERG, q-p450, q-GPCR. These are docking programs for hERG, cytochrome p450 and G-protein-coupled receptor. We provide services in developing the force-field homology models for any protein structure. Please, contact our company for discussing your project.