Now showing items 1-10 of 15
MACiE (Mechanism, Annotation and Classification in Enzymes) : novel tools for searching catalytic mechanisms
(2007-01) - Journal article,
MACiE (Mechanism, Annotation and Classification in Enzymes) is a database of enzyme reaction mechanisms, and is publicly available as a web-based data resource. This paper presents the first release of a web-based search ...
Themed series in organo-fluorine chemistry
(2008-04-25) - Journal item,
Synthesis of phosphonate and phostone analogues of ribose-1-phosphates
(2009-07-27) - Journal article,
The synthesis of phosphonate analogues of ribose-1-phosphate and 5-fluoro-5-deoxyribose-1-phosphate is described. Preparations of both the alpha- and beta-phosphonate anomers are reported for the ribose and 5-fluoro-5-deoxyribose ...
Three step synthesis of single diastereoisomers of the vicinal trifluoro motif
(2009-11-05) - Journal article,
A three step route to single diastereoisomers of the vicinal trifluoromethyl motif is described. The route starts from either syn- or anti-alpha,beta-epoxy alcohols and takes a direct approach in that each of the three ...
Communication and re-use of chemical information in bioscience
(2005-07-18) - Journal item,
The current methods of publishing chemical information in bioscience articles are analysed. Using 3 papers as use-cases, it is shown that conventional methods using human procedures, including cut-and-paste are time-consuming ...
Scoring functions and enrichment : a case study on Hsp90
(2007-01-26) - Journal article,
Background: The need for fast and accurate scoring functions has been driven by the increased use of in silico virtual screening twinned with high-throughput screening as a method to rapidly identify potential candidates ...
Chemistry in Bioinformatics
(2005-06-07) - Journal article,
Chemical information is now seen as critical for most areas of life sciences. But unlike Bioinformatics, where data is openly available and freely re-usable, most chemical information is closed and cannot be re-distributed ...
CMLSnap : Animated reaction mechanisms
(2004-10-26) - Journal article,
Reactions with many steps can be represented by a single XML-based table of the atoms, bonds and electrons. For each step the complete Chemical Markup Language 1 representation of all components is obtained and a snapshot ...
Simultaneous feature selection and parameter optimisation using an artificial ant colony : case study of melting point prediction
(2008-10-29) - Journal article,
Background We present a novel feature selection algorithm, Winnowing Artificial Ant Colony (WAAC), that performs simultaneous feature selection and model parameter optimisation for the development of predictive quantitative ...
A novel hybrid ultrafast shape descriptor method for use in virtual screening
(2008-02-18) - Journal article,
Background We have introduced a new Hybrid descriptor composed of the MACCS key descriptor encoding topological information and Ballester and Richards' Ultrafast Shape Recognition (USR) descriptor. The latter one is ...