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PhAST: Pharmacophore alignment search tool

Volker Hähnke, Bettina Hofmann, Tomislav Grgat, Ewgenij Proschak, Dieter Steinhilber, Gisbert Schneider
2009 Journal of Computational Chemistry  
We developed the Pharmacophore Alignment Search Tool (PhAST), a text-based technique for rapid hit and lead structure searching in large compound databases.  ...  PhAST performed comparably and sometimes superior to other similarity search tools (CATS2D [3], MOE pharmacophore quadruples [4]) in retrospective virtual screenings using the COBRA [5] collection of drugs  ...  We developed the Pharmacophore Alignment Search Tool (PhAST), a text-based technique for rapid hit and lead structure searching in large compound databases.  ... 
doi:10.1002/jcc.21095 pmid:18727161 fatcat:nx3xix322zgm3jbpdb4yupmwti

PhAST: pharmacophore alignment search tool

V Hähnke, B Hofmann, E Proschak, D Steinhilber, G Schneider
2009 Chemistry Central Journal  
We developed the Pharmacophore Alignment Search Tool (PhAST), a text-based technique for rapid hit and lead structure searching in large compound databases.  ...  PhAST performed comparably and sometimes superior to other similarity search tools (CATS2D [3], MOE pharmacophore quadruples [4]) in retrospective virtual screenings using the COBRA [5] collection of drugs  ...  We developed the Pharmacophore Alignment Search Tool (PhAST), a text-based technique for rapid hit and lead structure searching in large compound databases.  ... 
doi:10.1186/1752-153x-3-s1-p67 fatcat:rlji7g3gbvbynnjsbu5cyat2mu

Text-based similarity searching for hit- and lead-candidate identification

Volker Hähnke
2012 Journal of Cheminformatics  
The Pharmacophore Alignment Search Tool (PhAST) is a string-based approach to virtual screening.  ...  Linear representations are compared using global pairwise sequence alignment [3] . PhAST exhibited enrichment capabilities comparable or superior to most common virtual screening approaches.  ... 
doi:10.1186/1758-2946-4-s1-o12 pmcid:PMC3341285 fatcat:i42fdyqoyndyncij3qo4g7hgim

Combining spatial and chemical information for clustering pharmacophores

Lingxiao Zhou, Renate Griffith, Bruno Gaeta
2014 BMC Bioinformatics  
The implementation of the method takes pharmacophore files as input and produces distance matrices. The method integrates both alignment-dependent and alignment-independent concepts.  ...  Results: We have developed a pharmacophore-assisted Iterative Closest Point (ICP) method that is able to group pharmacophores in a manner relevant to their biochemical properties, such as binding specificity  ...  In this method, a pharmacophore scoring matrix, as used in the Pharmacophore Alignment Search Tool (PhAST) [28] , played an important role. The procedure of the greedy alignment is as follows.  ... 
doi:10.1186/1471-2105-15-s16-s5 pmid:25521061 pmcid:PMC4290656 fatcat:gohwyjshuzcd7dyep37yhaz7pe

Conference 2013: Personalized Medicine & Individualized Drug Delivery. An international symposium held jointly by CSPS and CC-CRS, Vancouver, BC, Canada, June 2013

Beverley Christina Berekoff
2013 Journal of Pharmacy & Pharmaceutical Sciences  
Results: Our search yielded 262 apps and after full review, we included 25 of the 31 free apps, and 33 of the 53 paid apps.  ...  It is our working hypothesis that advanced electronic medical record (EMR) systems can serve not only as tools for delivery of decision support-guided care but also as tools for discovery and validation  ...  Recently, it was shown that the inhibition of OGA was a useful tool for manipulating the levels of O-GlcNAc in cells and animals.  ... 
doi:10.18433/j3v314 fatcat:i5xfz5fwm5bqpjlbc7s5prfmru