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HIT DISCOVERY

Modernize your hit discovery workflows

Modernize Hit Discovery Workflows
Discover higher-quality, more diverse hits

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

Purple Check
Accurately screen virtual chemical libraries using an industry-leading docking technology
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Accelerate docking across millions to billions of compounds by leveraging the power of active learning
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Easily bias docking calculations to match your desired chemical space using a broad range of available constraints
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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

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Identify the best hits from your virtual screens using the most accurate method available — absolute binding free energy calculations
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Accelerate absolute binding free energy calculations across large compound libraries using active learning
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Analyze top-scoring hits interactively by combining property-based and structure-based selections

Leverage known chemical matter to quickly identify novel starting points

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Enumerate synthetically-tractable core designs starting from existing chemical matter
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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
Screen ultra-large libraries quickly with the 3D shape overlap between known active ligand conformations and library molecules
Create and validate pharmacophore hypotheses
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.

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Mcule
MolPort
Wuxi Apptec

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

Featured CourseHigh-Throughput Virtual Screening for Hit Finding and Evaluation

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
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Key Products

Learn more about the key computational technologies available to progress your research projects.

Glide

Industry-leading ligand-receptor docking solution

Active Learning Applications

Accelerate discovery with machine learning

FEP+

High-performance free energy calculations for drug discovery

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

Prepared Commercial Libraries

Fully prepared databases of purchasable compounds

Maestro

Complete modeling environment for your molecular discovery

LiveDesign

Your complete digital molecular design lab

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.