| Autor: |
Hermone AR; Computational Drug Development Group, SAIC-Frederick, Inc., National Cancer Institute at Frederick, P.O. Box B, Frederick, MD 21702, USA. hermonea@mail.nih.gov, Gussio R |
| Jazyk: |
angličtina |
| Zdroj: |
Current pharmaceutical design [Curr Pharm Des] 2013; Vol. 19 (23), pp. 4310-5. |
| DOI: |
10.2174/1381612811319230012 |
| Abstrakt: |
In this review, a summary of methodologies is covered to enable medicinal chemists to access an overview of pK(a) estimation devices. In order to stave overutilization of costly synthetic resources, the chemist requires an accurate and computationally tractable solution for estimating a pK(a) of a candidate molecule. We focus on the cationic moieties, since they are so fundamentally important in the chemistry of drugs, and possess unique requirements to obtain a reasonably reliable pK(a) estimation. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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