Cheminformatics

(redirected from Chemoinformatics)
The field of chemistry that integrates chemical data with analytic and molecular design tools finding the 'best- fitting' compounds to address particular targets; cheminformatics encompasses diversity analysis and library design, virtual screening, rational drug design, and tools and approaches for predicting activity and other properties from structure
References in periodicals archive ?
The topics include from cluster analysis to biclustering, ensemble methods and robust solutions, biclustering methods in chemoinformatics and molecular modeling, overcoming data dimensionality problems in market segmentation, and biclustering for cloud computing.
In addition to the ranking of OPs and OCs obtained using the chemoinformatics approach (Table 1), several other criteria were considered in order to select a subset of pesticides for evaluation in Monographs 112 and 113 (see the considerations listed in "Introduction") as indicated in Table 1, particularly the assigned priority and the availability of new data to update a previous IARC evaluation.
The MolPlex Technologies comprise a pioneering software-based system that combines state-of-the art chemoinformatics, computational chemistry and artificial intelligence to optimize the drug development process.
Consonni, Molecular Descriptors for Chemoinformatics, Vol I, WILEY-VCH Verlag GmbH, Weinheim (2009).
The most significant theoretical pharmacokinetic parameters for all tetrahydroquinoline derivatives synthesized (5a-h and 6a-h) in this work were obtained using chemoinformatics platforms.
Reporting on research at the University of Bayreuth into constructive combinatorics based on the use of finite groups actions, the book describes, extends, and applies methods of computer chemistry and chemoinformatics that can be used in generating molecular structure, elucidating structure, combinatorial chemistry, quantitative structure-property relations (QSPR), generating chemical patent libraries, and other applications.
8220;The recent addition of the Dotmatics Electronic Laboratory Notebook offers a fully optimised and perfectly integrated addition to our existing chemoinformatics platform,” said John Atack, Professor of Molecular Pharmacology & Director of Translational Drug Discovery Group.
Her study involved use of techniques of chemoinformatics, the application of informatic methods to solve chemical problems, to screen the chemical structures of more than 1,700 food flavor ingredients for similarities to approved antidepressants, marketed drugs and agents with reported antidepressant activity.
Willet (2008) found that many of the most cited papers in the Journal of Chemical Information and Modeling describe software packages that play a key role in modern chemoinformatics research.
As for MetaDrug, it provides temporary use of non-downloadable software for use in data mining, and scientific research and analysis in the field of molecular biology, systems biology, chemoinformatics and bioinformatics.
Chemoinformatics and advanced machine learning perspectives; complex computational methods and collaborative techniques.