Center for Chemical Methodologies and Library Development

Pittsburgh, PA, United States

Center for Chemical Methodologies and Library Development

Pittsburgh, PA, United States
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Wang L.,Computational Chemical Genomics Screening Center | Wang L.,Drug Discovery Institute | Ma C.,Computational Chemical Genomics Screening Center | Ma C.,Drug Discovery Institute | And 9 more authors.
AAPS Journal | Year: 2013

Target identification of the known bioactive compounds and novel synthetic analogs is a very important research field in medicinal chemistry, biochemistry, and pharmacology. It is also a challenging and costly step towards chemical biology and phenotypic screening. In silico identification of potential biological targets for chemical compounds offers an alternative avenue for the exploration of ligand-target interactions and biochemical mechanisms, as well as for investigation of drug repurposing. Computational target fishing mines biologically annotated chemical databases and then maps compound structures into chemogenomical space in order to predict the biological targets. We summarize the recent advances and applications in computational target fishing, such as chemical similarity searching, data mining/machine learning, panel docking, and the bioactivity spectral analysis for target identification. We then described in detail a new web-based target prediction tool, TargetHunter (http://www.cbligand.org/TargetHunter). This web portal implements a novel in silico target prediction algorithm, the Targets Associated with its MOst SImilar Counterparts, by exploring the largest chemogenomical databases, ChEMBL. Prediction accuracy reached 91.1% from the top 3 guesses on a subset of high-potency compounds from the ChEMBL database, which outperformed a published algorithm, multiple-category models. TargetHunter also features an embedded geography tool, BioassayGeoMap, developed to allow the user easily to search for potential collaborators that can experimentally validate the predicted biological target(s) or off target(s). TargetHunter therefore provides a promising alternative to bridge the knowledge gap between biology and chemistry, and significantly boost the productivity of chemogenomics researchers for in silico drug design and discovery. © 2013 American Association of Pharmaceutical Scientists.


Cao L.,Center for Chemical Methodologies and Library Development | MacIejewski J.P.,Center for Chemical Methodologies and Library Development | Elzner S.,Center for Chemical Methodologies and Library Development | Amantini D.,Center for Chemical Methodologies and Library Development | Wipf P.,Center for Chemical Methodologies and Library Development
Organic and Biomolecular Chemistry | Year: 2012

The intramolecular Staudinger-aza-Wittig reaction is used for a general synthesis of 1,2,5,6-tetrahydro-1,2,4-triazines, a structural motif reported for the natural product noelaquinone. The DEF moiety of noelaquinone was obtained in 13 steps and 2% overall yield, and the structure of the synthetic product was confirmed by X-ray analysis. © 2012 The Royal Society of Chemistry.

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