Epik: a software program for pK a prediction and protonation state generation for drug-like molecules-Reference-Cited by-同舟云学术

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

Published:2007-09-27 Issue:12 Volume:21 Page:681-691
ISSN:0920-654X
Container-title:Journal of Computer-Aided Molecular Design
language:en
Short-container-title:J Comput Aided Mol Des

Author:

Shelley John C.,Cholleti Anuradha,Frye Leah L.,Greenwood Jeremy R.,Timlin Mathew R.,Uchimaya Makoto

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Computer Science Applications,Drug Discovery

Link

http://link.springer.com/content/pdf/10.1007/s10822-007-9133-z.pdf

Reference23 articles.

1. Epik 1.5 (2007) Schrödinger, LLC, New York, NY

2. Perrin DD, Dempsy B, Sergeant EP (1981) pKa prediction for organic acids and bases. Chapman and Hall, London

3. LigPrep 2.1 (2007) Schrödinger, LLC, New York, NY

4. Resonance structures and mesomers are synonyms as discussed on the webpage: http://en.wikipedia.org/wiki/Resonance_structures . In the context of Epik we prefer to use mesomer because of its connection with the terminology “mesomeric effect” which often arises in discussions of pK a values

5. ACD: http://www.acdlabs.com/products/phys_chem_lab/

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