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used for searching chemical structure databases. ... This paper reviews the use of similarity searching in chemical databases. ... The Krebs Institute for Biomolecular Research is a designated Biomolecular Sciences Centre of the Biotechnology and Biological Sciences Research Council. ...doi:10.1021/ci9800211 fatcat:tdgj2n6c3jfzplxgpa4k7bs3zi
We also discuss representative applications of AI methods to docking, screening and QSAR studies. ... In this review, we present an overview of basic concepts and methodology in the fields of machine learning and artificial intelligence (AI). ... For each atom of the chemical compound, a depth-first search for substructures may be used. ...doi:10.2174/138161207780765954 pmid:17504169 fatcat:rsjkphhkgjdw3druoy7ocyjq2e
Using this approach, about two million compounds could be computationally screened for potential inhibition of α-amylase resulting in the selection of 33 compounds in different virtual screening rounds ... Our initial virtual screening resulted in the discovery of six inhibitors out of fourteen biologically tested compounds (IC50 range: 86 - 300 µM). ... Available clustering algorithms include hierarchical (iterative way of data analysis and is represented as tree diagram) and nonhierarchical methods (each cluster represents a single partition of compounds ...doi:10.17169/refubium-15941 fatcat:sltr3wzwpfa3xdszddwibhya4a
in GRID computing. ... ACKNOWLEDGEMENTS The authors would like to thank INFN (Istituto Nazionale di Fisica Nucleare) and CNAF (Centro Nazionale per la Ricerca e Sviluppo delle Tecnologie Informatiche e Telematiche) for support ... It allows users to extract ligand information directly from the PDB, to perform chemical substructure searches of PDB ligands using a graphical interface and also to browse other relevant small molecule ...fatcat:sq7sadafc5ewbboyqaqe7snmpe
aegis of the university, while performing most of the work at the European Centre for the Validation of Alternative Methods (ECVAM, Italy). ... I am very grateful to Professor Michael Balls, the head of ECVAM, for finding the time in his busy schedule to be my ECVAM supervisor during the second and third years of the project. ... An example of nonhierarchical clustering is K-means clustering. ...doi:10.24377/ljmu.t.00006866 fatcat:gbe6icbsavhbln5hytlfirfor4
Gene Burd, who chaired my committee until retiring in 2014, impressed upon me the significance of "messy," qualitative methods and heterodox research interests. ... I am grateful for the support and patience of these six scholars and educators. ... Acknowledgements Dozens of people deserve thanks for helping me finish this dissertation. Foremost ...doi:10.15781/t2gx0q fatcat:he4633zmrbef5ake5gh5d2buoa