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Basic primitives for molecular diagram sketchingNew target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0Machines first, humans second: on the importance of algorithmic interpretation of open chemistry dataLooking back to the future: predicting in vivo efficacy of small molecules versus Mycobacterium tuberculosisOpen Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery DatasetsParallel worlds of public and commercial bioactive chemistry dataBigger data, collaborative tools and the future of predictive drug discoveryTB Mobile: a mobile app for anti-tuberculosis molecules with known targetsRedefining Cheminformatics with Intuitive Collaborative Mobile AppsOpen Drug Discovery Teams: A Chemistry Mobile App for CollaborationFour disruptive strategies for removing drug discovery bottlenecks.Open Source Bayesian Models. 3. Composite Models for Prediction of Binned ResponsesMobile apps for chemistry in the world of drug discovery.Fast and accurate semantic annotation of bioassays exploiting a hybrid of machine learning and user confirmation.Rendering Molecular Sketches for Publication Quality Output.Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and Validate Models with ChEMBL.2D depiction of fragment hierarchies.Detection and assignment of common scaffolds in project databases of lead molecules.Accurate specification of molecular structures: the case for zero-order bonds and explicit hydrogen counting.2D depiction of protein-ligand complexes.Flexible 3D pharmacophores as descriptors of dynamic biological space.2D structure depiction.SCINDR - The SCience INtroDuction Robot that will Connect Open ScientistsMobile Apps for Green ChemistryIncorporating Green Chemistry Concepts into Mobile Chemistry Applications and Their Potential UsesCheminformatics workflows using mobile appsBioAssay Templates for the semantic webCreating champions for open source rare disease drug discovery with an appCheminformatics: Mobile Workflows and Data SourcesMobile applications for life sciences: perspectives, limitations, and real examples2D Structure DepictionBromination and nitration reactions of metallated (Ru and Os) multiaromatic ligands and crystal structures of selected productsCyclometallated complexes of ruthenium and osmium containing the o-C6H4PPh2 ligandThe origin of the ‘spike’ in the EPR spectrum of C60−Electrophilic Substitution Reactions at the Phenyl Ring of the Chelated 2-(2‘-Pyridyl)phenyl Ligand Bound to Ruthenium(II) or Osmium(II)5-Bromination of an η2-8-Quinolyl Ligand Bound to Osmium(II) and Subsequent Lithiation and Derivatization of This Functionalized Ligand1Osmium nitrosyl complexes with osmium-tin bonds crystal structure of Os[Sn(p-tolyl)3](NO)(CO)2(PPh3)Osmium complexes containing either chelating or non-chelating 8-quinolyl ligandsChapter 9. The Need for a Green Electronic Lab NotebookCapturing mixture composition: an open machine-readable format for representing mixed substances
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description
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հետազոտող
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Alex M Clark
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Alex M Clark
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Alex M Clark
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Alex M Clark
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