Virtual screening

In todays drug discovery process the computer-aided identification of active hits and leads plays a major role in accelerating the discovery cycle. With the growth of the computer power, virtual screening of massive, diversity compound libraries becomes the integral part of early steps of preclinical drug research. Modern in silico methods offer a solution to reduce the number of compounds to be experimentally evaluated via high-throughput screening (HTS) techniques. Although the capabilities of the modern HTS seem large, they still constitute just a small fraction of possible drug-like chemical space, which is one of the greatest limitations to drug discovery. Informatics-centered discovery ultimately improves the success of moving discoveries from the laboratory to the patient. To deliver highest quality virtual screening services we utilize commercial and academic experience of our team in computer aided drug design. The core of Selvita virtual screening pipeline is the efficient ligand-protein docking algorithm. We select potential biologically active compounds based on docking to the binding site of the X-ray structure of biological target. We are able to perform virtual screening by means of molecular docking even if no X-ray or NMR structure of the target is available. In such case we use our proprietary, high-quality protein models generated with the use of state-of-the-art methods developed in-house. We use the docking approach including full flexibility of a target protein. Results are carefully scored using different scoring functions and force fields. Screening can be performed for database of substances available in stock or for customer's corporate library. Selvita's expertise extends also on ligand-based modeling approaches. In absence of any target structural information we build efficient pharmacophore models, both qualitative or quantitative, which are then used to screen compound databases. For compounds in-stock, that were selected as biologically active, we deliver full information needed for easy acquiring the substances (producer, prices, etc.). Our current virtual screening capabilities are around 50k compounds per month and can be easily extended to meet customer's needs.