| Informatics, machine learning and computational medicinal chemistry. | |
| | |
MedLine Citation:
|
PMID: 21452981 Owner: NLM Status: In-Data-Review |
Abstract/OtherAbstract:
|
This article reviews the use of informatics and computational chemistry methods in medicinal chemistry, with special consideration of how computational techniques can be adapted and extended to obtain more and higher-quality information. Special consideration is given to the computation of protein-ligand binding affinities, to the prediction of off-target bioactivities, bioactivity spectra and computational toxicology, and also to calculating absorption-, distribution-, metabolism- and excretion-relevant properties, such as solubility. |
| | |
Authors:
|
John Bo Mitchell |
Publication Detail:
|
Type: Journal Article |
Journal Detail:
|
Title: Future medicinal chemistry Volume: 3 ISSN: 1756-8927 ISO Abbreviation: Future Med Chem Publication Date: 2011 Mar |
Date Detail:
|
Created Date: 2011-04-01 Completed Date: - Revised Date: - |
Medline Journal Info:
|
Nlm Unique ID: 101511162 Medline TA: Future Med Chem Country: England |
Other Details:
|
Languages: eng Pagination: 451-67 Citation Subset: IM |
Affiliation:
|
Centre for Biomolecular Sciences, University of St Andrews, North Haugh, St Andrews KY16 9ST, UK. jbom@st-andrews.ac.uk. |
Export Citation:
|
APA/MLA Format Download EndNote Download BibTex |
| MeSH Terms | |
Descriptor/Qualifier:
|
|
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
Previous Document: Novel neuraminidase inhibitors: identification, biological evaluation and investigations of the bind...
Next Document: What has polar surface area ever done for drug discovery?