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Virtual Screening

Organization name

BOC Sciences


In silico study in medicine takes advantage of computer simulations to predict the protein-ligand binding site, reducing real laboratory experiments and accelerating the drug discovery process in a more efficient and economical way. At BOC Sciences, we focus on pharmaceutically interesting proteins that could become targets for the next generation of pharmaceuticals. Working closely with our in-house multi-disciplinary scientists in chemistry, biology and pharmaceutical sciences, we have strong capabilities to accelerate the novel template design and library compounds screening.

Development of new algorithms, for the detection of structurally similar protein binding sites, enables us to search for local similarities in physicochemical properties in different protein surface structures independently of sequence or fold. Adapting specialized computational hardware and super high-performance computer cluster with total 60 blades and 720 cores, our system is capable to evaluate >1,000,000 compounds in less than 10 days.Our scientific team has established virtual compound database for different client-based projects with more than 2 million unique compounds, including ZINC, MDDR, ACD, NCI, etc. Taking advantages of QSAR analysis, Similarity Search and Scaffold Hopping for Structure Optimization, we provide virtual screening services on molecular docking, molecular dynamics simulations, free energy calculations and pharmacophore modeling. We have accomplished several cutting edge industrial projects that involved a lot of programming. At BOC Sciences, our expertise offers the best services in the combination of computing and biochemistry.

Advantages of Our Services:Integrated in silico and experimental team of multi-disciplinary experts in chemistry, biology and computing sciencesLigand-based and structure-based virtual screeningSuper high-performance computer cluster with total 60 blades and 720 coresCompound database containing over 10 million purchasable compoundsCompound database compliant with predefined filtering rulesMolecular docking, molecular dynamics simulations, free energy calculations3D pharmacophore model buildingAffinity prediction, fragment based approaches, handling of protein flexibilityConsideration of water and solvation effects.

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