WaterMap
State-of-the-art, structure-based method for assessing the energetics of water-solvating ligand binding sites for ligand optimization
Discover new possibilities for ligand design
WaterMap is an advanced solution for the reliable calculation of positions and energies of solvating water in a protein binding pocket. By providing key insights to guide ligand design and optimization, WaterMap is a high impact solution for structure-based drug discovery, as demonstrated in several successful drug discovery programs now in clinical development.
Key Capabilities
Predict the location and thermodynamic potential of high-energy, displaceable water molecules in the binding site to guide drug design
Gain insights into the pocket properties and hydrophobic forces driving the binding of small molecules
Visualize hydration sites for an easy method of interpreting SAR and gain insights to improve potency and selectivity
Apply WaterMap to a wide range of systems including enzymes, GPCRs, bromodomains, nucleic acids, and protein-protein interfaces
Case Study
Computationally-guided design and assessment of water energetics in the binding site
Discovery of a novel, potent ACC inhibitor using WaterMap
See how Nimbus Therapeutics identified potent, selective inhibitors using a virtual screening workflow guided by hydration energetics.
read the case studyPublications
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Training & Resources
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