about
Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years onOpen Babel: An open chemical toolboxUserscripts for the life sciencesCheminformaticscclib: A library for package-independent computational chemistry algorithmsMACiE: a database of enzyme reaction mechanismsCinfony – combining Open Source cheminformatics toolkits behind a common interfaceComparing structural fingerprints using a literature-based similarity benchmarkTowards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChIMACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanismsEfficient chemical-disease identification and relationship extraction using Wikipedia to improve recallConfab - Systematic generation of diverse low-energy conformersPYCHEM: a multivariate analysis package for python.Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit.Using matched molecular series as a predictive tool to optimize biological activityElucidating excited state electronic structure and intercomponent interactions in multicomponent and supramolecular systems.Curcumin-induced degradation of PKC delta is associated with enhanced dentate NCAM PSA expression and spatial learning in adult and aged Wistar rats.Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction.Using reaction mechanism to measure enzyme similarity.Synthesis and characterisation of ruthenium complexes containing a pendent catechol ring.Assessment of intercomponent interaction in phenylene bridged dinuclear ruthenium(II) and osmium(II) polypyridyl complexes.Ground- and excited-state electronic structure of an emissive pyrazine-bridged ruthenium(II) dinuclear complex.Using buriedness to improve discrimination between actives and inactives in docking.Testing assumptions and hypotheses for rescoring success in protein-ligand docking.Random forest models to predict aqueous solubility.A density functional theory study of the electronic properties of Os(II) and Os(III) complexes immobilized on Au(111).Review of "Data Analysis with Open Source Tools" by Philipp K Janert.
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description
scientist working in Cambridge
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Noel O'Boyle
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P106
P1153
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P1960
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P21
P2456
P31
P496
0000-0003-4879-2003
P569
2000-01-01T00:00:00Z
P6634
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