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.
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
Case studies & webinars
Discover how Schrödinger technology is being used to solve real-world research challenges.
Dramatically improving hit rates with a modern virtual screening workflow
Expect success: Modern virtual screening technologies that actually deliver high-quality, developable hits
Active Learning Glide – Screen billions of compounds efficiently and cost effectively
Learn virtual screening with our hands-on, online certification course
Level-up your virtual screening skills and enroll in our online molecular modeling course, High-Throughput Virtual Screening for Hit Finding and Evaluation.Learn More
Software and services to meet your organizational needs
Deploy digital materials discovery workflows with a comprehensive and user-friendly platform grounded in physics-based molecular modeling, machine learning, and team collaboration.
Leverage Schrödinger’s expert computational scientists to assist at key stages in your materials discovery and development process.
Support & Training
Access expert support, educational materials, and training resources designed for both novice and experienced users.