Epik: a software program for pKa prediction and protonation state generation for drug-like molecules

By John C. Shelley, Anuradha Cholleti, L. Frye, Jeremy R. Greenwood, Mathew R. Timlin, Makoto Uchimaya. J. Comput. Aided Mol. Des., 2007

1,860 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/70bbdc8cd60ece56b94c29bc7e52f1619d2cf2c3

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Organic Chemistry

1. David Calkins
2. John C. Shelley
3. Arron P. Sullivan
4. Jeremy R. Greenwood

Citations in the corpus

• Characterization and engineering of a plastic-degrading aromatic polyesterase (2018, background): “0 (22-25) although no additional ionization states were generated.”
• Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution (2010, methodology): “The H–T implementation in Epik, along with the extensions we have developed to improve and broaden its applicability, such as charge-spreading and internal mesomer handling, have been previously described in detail [4].”