A computational method to facilitate structure-activity relationship transfer
نویسندگان
چکیده
منابع مشابه
A computational method to facilitate structure-activity relationship transfer
The transfer of SAR information from one chemical series to another is a challenging task in medicinal chemistry. However, this process is highly relevant for lead optimization because it is not uncommon that a compound series displaying a promising SAR has other liabilities, e.g. toxic side effects. In such cases, one would ideally like to build upon prior knowledge and utilize the available S...
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Structure-activity relationship (SAR) analysis of small bioactive compounds is a key task in medicinal chemistry. Traditionally, SARs were established on a case-by-case basis. However, with the arrival of high-throughput screening (HTS) and synthesis techniques, a surge in the size and structural heterogeneity of compound data is seen and the use of computational methods to analyse SARs has bec...
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ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2012
ISSN: 1758-2946
DOI: 10.1186/1758-2946-4-s1-o3