WScore Beta
Advanced docking and scoring solution powered by water network analysis
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
Generate more reliable predictions of ligand binding poses by incorporating a flexible description of explicit water molecules
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
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
Reduce false positives by filtering out compounds that are incompatible with the target binding site
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
Related Products
Learn more about the related computational technologies available to progress your research projects.
WaterMap
State-of-the-art, structure-based method for assessing the energetics of water solvating ligand binding sites for ligand optimization
Publications
Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Tutorials
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources