Epik
Rapid pKa and protonation state prediction tool
Prioritize the right protonation states for your drug discovery or materials science research
Epik is a tool for accurately and rapidly predicting the aqueous phase pKa values and protonation state distributions of complex, drug-like molecules. Leveraging the power of Schrödinger’s machine learning technology, the Epik model employs an ensemble of atomic graph convolutional neural networks, trained across a broad range of chemical space.
Key Capabilities
Query the microscopic and macroscopic pKa values of a small molecule
Enumerate and score protonation states to obtain the lowest energy states at a specified pH
Generate an easy-to-read report that includes the macroscopic pKa values of a small molecule, its different constituent protonation states and their populations, and a speciation diagram for the major species in solution
Make reliable predictions across an extremely broad range of chemistry supported by ML technology
Featured
Schrödinger solutions for small molecule protonation state enumeration and pKa prediction
Schrödinger provides several solutions for predicting pKa values, protonation state distribution, and derived properties that can be applied across a range of drug discovery stages – from screening through lead optimization.
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Macro-pKa
Accurate, physics-based modeling of the aqueous ionization and speciation behavior of small molecules
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.
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