Text-based similarity searching for hit- and lead-candidate identification
نویسندگان
چکیده
منابع مشابه
Text-based similarity searching for hit- and lead-candidate identification
The Pharmacophore Alignment Search Tool (PhAST) is a string-based approach to virtual screening. Molecules are represented by linear sequences which describe their respective pattern of interaction possibilities. The problem of molecule linearization is tackled by applying Minimum Volume Embedding in combination with a Diffusion Kernel to the molecular graph [1,2]. Linear representations are co...
متن کاملSimilarity searching in the CORDIS text database
Similarity searching in text databases with multiple field types is still an open problem. We focus our attention on the “COmmunity Research and Development Information Service” (CORDIS) database of the European Union and we evaluate the effectiveness of many text retrieval methods in terms of precision, recall and ranking quality. Our experiments indicate that different field types should be h...
متن کاملHit discovery and hit-to-lead approaches.
Hit discovery technologies range from traditional high-throughput screening to affinity selection of large libraries, fragment-based techniques and computer-aided de novo design, many of which have been extensively reviewed. Development of quality leads using hit confirmation and hit-to-lead approaches present their own challenges, depending on the hit discovery method used to identify the init...
متن کاملDynamic user-defined similarity searching in semi-structured text retrieval
Modern text retrieval systems often provide a similarity search utility, that allows the user to find efficiently a fixed number h of documents in the data set that are the most similar to a given query (here a query is either a simple sequence of keywords or a full document). We consider the case of a textual database made of semi-structured documents. For example, in a corpus of bibliographic...
متن کاملFast-forwarding hit to lead: aurora and epidermal growth factor receptor kinase inhibitor lead identification.
A focused library of furanopyrimidine (350 compounds) was rapidly synthesized in parallel reactors and in situ screened for Aurora and epidermal growth factor receptor (EGFR) kinase activity, leading to the identification of some interesting hits. On the basis of structural biology observations, the hit 1a was modified to better fit the back pocket, producing the potent Aurora inhibitor 3 with ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Cheminformatics
سال: 2012
ISSN: 1758-2946
DOI: 10.1186/1758-2946-4-s1-o12