By Schrodinger
HIT DISCOVERY Modernize your hit discovery workflows Discover higher-quality, more diverse hits As drug discovery teams pursue more challenging targets against tight timelines, there is a need for more accurate and efficient hit finding solutions. The emergence of ultra-large, on-demand commercial chemical libraries is further driving the need for technologies that can efficiently screen and score broad chemical space. Schrödinger, a long-time industry leader in computational hit discovery, is spearheading modern virtual screening technologies and workflows that enable efficient, large-scale chemical exploration. CAPABILITIES Full breadth of structure-based and ligand-based screening solutions Screen billions of compounds with structure-based methods Accurately screen virtual chemical libraries using an industry-leading docking technology Accelerate docking across millions to billions of compounds by leveraging the power of active learning Easily bias docking calculations to match your desired chemical space using a broad range of available constraints Move beyond the traditional limits of fragment libraries with ultra-large in silico fragment-based drug discovery Boost your hit success rates with highly accurate rescoring technologies Identify the best hits from your virtual screens using the most accurate method available — absolute binding free energy calculations Accelerate absolute binding free energy calculations across large compound libraries using active learning Analyze top-scoring hits interactively by combining property-based and structure-based selections Leverage known chemical matter to quickly identify novel starting points Enumerate synthetically-tractable core designs starting from existing chemical matter Prioritize novel core designs using a benchmark free energy perturbation method Efficiently execute ligand-based screens using shape or pharmacophore features Screen ultra-large libraries quickly with the 3D shape overlap between known active ligand conformations and library molecules Easily create and validate pharmacophore hypotheses and use them to screen compound libraries, optionally taking into account receptor information Jumpstart your virtual screens with prepared commercial libraries Purchase prepared libraries ranging from a few million compounds to tens of billions of compounds from Enamine, Sigma Aldrich, MolPort, WuXi, and Mcule.
