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Rupp, M. ; Körner, R. ; Tetko, I.V.

Predicting the pKa of small molecules.

Comb. Chem. High Throughput Screen. 14, 307-327 (2011)
Open Access Green möglich sobald Postprint bei der ZB eingereicht worden ist.
The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups, commonly expressed as the negative decadic logarithm pK(a) of the acid dissociation constant (K(a)). We survey the literature on computational methods to predict the pK(a) of small molecules. In this, we address data availability (used data sets, data quality, proprietary versus public data), molecular representations (quantum mechanics, descriptors, structured representations), prediction methods (approaches, implementations), as well as pK(a)-specific issues such as mono-and multiprotic compounds. We discuss advantages, problems, recent progress, and challenges in the field.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Korrespondenzautor
Schlagwörter pK(a); acid dissociation constant; QSPR; quantitative structure-property relationships; density-functional theory; quantum-chemical parameters; aliphatic carboxylic-acids; free-energy calculations; principles-based method; ab-initio calculations; in-silico prediction; network-based qspr; aqueous-solution; organic-compounds
ISSN (print) / ISBN 1386-2073
e-ISSN 1875-5402
Zeitschrift Combinatorial Chemistry & High Throughput Screening
Quellenangaben Band: 14, Heft: 5, Seiten: 307-327 Artikelnummer: , Supplement: ,
Verlag Bentham Science Publishers
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Bioinformatics and Systems Biology (IBIS)