Comment on the Definition and Labeling of p<i>K</i><sub>50</sub>.

Watson, Mark A; Johnston, Ryne C; Bochevarov, Art

Comment on the Definition and Labeling of pK₅₀.

Watson, Mark A; Johnston, Ryne C; Bochevarov, Art.

Afiliación

Watson MA; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, United States.
Johnston RC; Schrödinger, Inc., 101 SW Main St, Suite 1300, Portland, Oregon 97204, United States.
Bochevarov A; Schrödinger, Inc., 1540 Broadway, Floor 24, New York, New York 10036, United States.

J Chem Inf Model ; 63(17): 5396-5399, 2023 Sep 11.

Article en En | MEDLINE | ID: mdl-37603789

RESUMEN

We propose a more rigorous definition for the recently introduced concept of pK50. The value of pK50 should be associated not with a "functional group", as originally postulated, but instead with an atom. The proposed clarification is meant to improve the interpretation and labeling of pK50.

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Chem Inf Model Asunto de la revista: INFORMATICA MEDICA / QUIMICA Año: 2023 Tipo del documento: Article País de afiliación: Estados Unidos Pais de publicación: Estados Unidos

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