Hit Discovery Services
Find more diverse hits, faster
Overview
Enable your drug discovery program with Schrödinger’s unrivaled technologies and deep expertise. We’ll give your hit discovery campaigns the best chances of success by leveraging our team of experts and our most advanced technologies for ultra-large virtual screening and rigorous rescoring at scale.
Propel your discovery program with unrivaled technologies and expertise
Benefit from the full impact of Schrödinger’s hit discovery capabilities
• Our team of experts use extensively validated screening and rescoring workflows that leverage Schrödinger’s latest technologies deployed at scale
• Service includes all computing, licensing, and service hours to perform a cutting-edge hit identification campaign with no upfront licensing or hardware costs
Obtain more and higher quality hits with unique rescoring technologies
• Promising compounds are rescored with unmatched accuracy using ABFEP+ amplified by machine learning
• Accurately identify more diverse and potent hits, requiring fewer compounds to be purchased and assayed
Maximize novelty and diversity by screening billions of compounds
• Screen commercial libraries of >5 billion compounds (or >300M for fragments screens) using both structure- and ligand-based approaches simultaneously to maximize the number of unique hits identified
• Explore the largest commercially available libraries for rapid and reliable procurement, including Enamine REAL and WuXi LabNetwork
• Efficiently screen your proprietary or sculpted libraries to explore alternative chemical spaces
From Feasibility Study to Purchase List
Schrödinger has over 20 years of scientific experience in developing industry-leading virtual screening technologies which are used broadly in pharmaceutical companies worldwide.
Through continuous methodology development effort combined with extensive deployment in active drug discovery programs across diverse targets, our team of computational experts have optimized an advanced virtual screening workflow offered in the Hit Discovery Service.
Scientifically-validated solutions for virtual screening
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Efficient Exploration of Chemical Space with Docking and Deep Learning.
Yang et al. J. Chem. Theory Comput. 2021, 17(11), 7106-7119.
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Enhancing Hit Discovery in Virtual Screening through Absolute Protein–Ligand Binding Free-Energy Calculations.
Chen et al. J. Chem. Inf. Model. 2023, 63, 10, 3171–3185.
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Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery.
Zhang et al. J. Chem. Inf. Model. 2023, 63, 6, 1656–1667.
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WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor Docking.
Murphy et al. J. Med. Chem. 2016, 59, 9, 4364–4384.
Software and services to meet your organizational needs
Software Platform
Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.
Modeling Services
Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.
Support & Training
Access expert support, educational materials, and training resources designed for both novice and experienced users.