Allostere has a breakthrough computational technology that allows for the first time a rational discovery and design of ligands for allosteric sites and protein-protein interactions - a proprietary Q-MOL™ algorithm for mapping of exo-sites, coupled with a high fidelity virtual ligand screening.

Q-MOL™ protein-ligand docking technology implements a realistic treatment of protein flexibility allowing for reliable identification of allosteric small molecule modulators. De novo fragment-based drug design identifies novel structures that occupy uncrowded chemical space generating novel chemical IP.

Q-MOL™ protein-ligand docking methodology exploits dynamic conformational equilibrium state of proteins. A. Energy landscape of the protein folding with possible conformations displayed cartoon-style in local minima wells. B. The typical docking curve for the Q-MOL™ VLS of the library of > 200,000 compounds with the best predicted hits ranked by their relative binding energy. Hits, assayed in vitro, are depicted as filled and empty circles. C. Discovery of small molecule inhibitors of the membrane type-1 matrix metalloproteinase PEX domain homodimerization. A ligand (blue) was docked into a PEX subunit (red) using fully flexible full atom protein-ligand docking in internal coordinates space. D. Mapping of HCV NS3/NS4A exosites and discovery of allosteric inhibitors. The locations of docking sites are shown in red, the location of the active site (catalytic triad) is shown in green.
As demonstrated in the course of several collaborations with the prominent academic labs, the Q-MOL™ high throughput virtual screening generates superior hit rates versus conventional HTS and docking techniques. This validated proprietary algorithm accelerates lead discovery and optimization, and greatly increases probability of success.

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