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WScore Beta

Advanced docking and scoring solution powered by water network analysis

WScore Beta

Improve the accuracy of protein-ligand poses by leveraging explicit water energetics

WScore is a sophisticated solution for protein–ligand docking and scoring that leverages explicit water energetics in the binding site to more accurately score ligand poses. When used as part of a modern large-scale virtual screening workflow that includes Active Learning Glide docking and highly accurate Absolute Binding FEP+ calculations (ABFEP+), WScore can efficiently rescore and prioritize ligands to improve hit enrichment rates.

Perform enhanced pose prediction

Purple Check
Generate more reliable predictions of ligand binding poses by incorporating a flexible description of explicit water molecules
Purple Check
Improve the identification and optimization of potential binding modes needed for the development of potent and selective compounds

Accurately score leads to improve rank ordering

Purple Check
Incorporate WScore into a virtual screening funnel to accurately rescore ligands in order to more effectively prioritize compounds for experimental testing or more advanced ABFEP+ scoring

Reduce false positives in virtual screens

Purple Check
Reduce false positives by filtering out compounds that are incompatible with the target binding site
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Synthesize and test dramatically fewer compounds as a result of a more efficient virtual screening process

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

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Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

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In Vitro and In Silico Studies of Antimicrobial, and Antioxidant Activities of Chemically Characterized Essential Oil of Artemisia flahaultii L. (Asteraceae)
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Structural basis of odorant recognition by a human odorant receptor
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The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
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Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
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Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
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Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation
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Basic Residues at Position 11 of α-Conotoxin LvIA Influence Subtype Selectivity between α3β2 and α3β4 Nicotinic Receptors via an Electrostatic Mechanism
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Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
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Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279

Training & Resources

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