HIT DISCOVERY
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.
Case studies & webinars
Discover how Schrödinger technology is being used to solve real-world research challenges.
Featured Course
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 MoreDocumentation & Tutorials
Get answers to common questions and learn best practices for using Schrödinger’s software.
Key Products
Learn more about the key computational technologies available to progress your research projects.
Phase
An easy-to-use pharmacophore modeling solution for ligand- and structure-based drug design
Shape Screening
Efficient ligand-based virtual screening of millions to billions of molecules
Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery
Zhang Y, et al. JCIM. 2023 63 (6), 1656-1667.
Efficient Exploration of Chemical Space with Docking and Deep Learning
Yang Y, et al. JCIM. 2021 17 (11), 7106-7119.
Enhancing Hit Discovery in Virtual Screening Through Accurate Calculation of Absolute Protein-Ligand Binding Free Energies
Chen W, et al. ChemRxiv. 2022.
Software and services to meet your organizational needs
Software Platform
Deploy digital materials discovery workflows with a comprehensive and user-friendly platform grounded in physics-based molecular modeling, machine learning, and team collaboration.
Research Services
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.