Schrodinger Epik-v63128

Schrodinger Epik-v63128 is a cheminformatics tool for predicting pKa values and generating the most probable protonation and tautomeric states of small molecules across user-defined pH ranges. Developed by Schrodinger LLC, it helps researchers prepare chemically realistic ligand structures for downstream modeling by enumerating pH-dependent microstates, ranking them by estimated populations or state penalties, and exporting ready-to-use structures. Epik integrates with broader Schrodinger workflows to improve the accuracy of docking, QSAR, and ADMET predictions, and it scales efficiently from single compounds to large libraries.

Key capabilities:

• Accurate aqueous pKa prediction across customizable pH ranges
• Enumeration of protonation and tautomeric states with microstate ranking
• Control over allowed net charge, pH/offset settings, and state filtering
• Batch processing for high-throughput ligand preparation
• Integration with Schrodinger tools such as Maestro, LigPrep, and Glide
• Support for common input/output formats, including SMILES, SD, and Maestro files
• Annotated outputs with state penalties and predicted populations

Typical use cases include preparing ligands for docking and free energy calculations, ensuring correct ionization states for QSAR modeling, and exploring structure–property relationships during lead optimization.

Schrodinger Epik-v63128 is developed by Schrodinger LLC and is used by 3 users of Software Informer. The most popular version of this product among our users is 6.3.