Concepedia
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Optibrium (United Kingdom)
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77
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2.7K
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69
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Gaussian Processes for Classification: QSAR Modeling of ADMET and Target Activity
Olga Obrezanova, Matthew Segall
Journal of Chemical Information and Modeling
EngineeringMachine LearningQsar ModelingComputational ChemistryTarget Activity +19
2010
72
Imputation of Assay Bioactivity Data Using Deep Learning
Thomas M. Whitehead, Benedict Irwin, Peter Hunt, +2
2019
WhichP450: a multi-class categorical model to predict the major metabolising CYP450 isoform for a compound
Peter Hunt, Matthew Segall, Jonathan D. Tyzack
Journal of Computer-Aided Molecular Design
BiochemistryMedicineMetabolomic ProfilingMulti-class Categorical ModelSecondary Metabolite +5
2018
64
Beyond Profiling: Using ADMET Models to Guide Decisions
Matthew Segall, Edmund J. Champness, Olga Obrezanova, +1
Chemistry & Biodiversity
Drug TargetEngineeringProfiling TechniqueData ScienceDrug Design +23
2009
56
Hydrogen-bond coordination in organic crystal structures: statistics, predictions and applications
Peter T. A. Galek, James A. Chisholm, Elna Pidcock, +1
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials
Materials ScienceCrystal StructureEngineeringChemical BondCambridge Structural Database +8
2014
52
Use of antimicrobials for animals in New Zealand, and in comparison with other countries
J.E. Hillerton, CR Irvine, MA Bryan, +2
New Zealand Veterinary Journal
2016
51
Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations
Jonathan D. Tyzack, Peter Hunt, Matthew Segall
Chemical AnalysisMolecular BiologyRapid Cyp MetabolismComputational ChemistryChemical Biology +14
47
Comparative effectiveness and safety of infliximab and adalimumab in patients with ulcerative colitis
Siddharth Singh, Herbert C. Heien, Lindsey R. Sangaralingham, +4
Alimentary Pharmacology & Therapeutics
42
GPCR structure, function, drug discovery and crystallography: report from Academia-Industry International Conference (UK Royal Society) Chicheley Hall, 1–2 September 2014
Alexander Heifetz, Gebhard F. X. Schertler, Roland Seifert, +17
Naunyn-Schmiedeberg s Archives of Pharmacology
Crystal StructureDrug TargetMolecular BiologyChemical BiologyGpcr Structure +19
2015
35
Applying Medicinal Chemistry Transformations and Multiparameter Optimization to Guide the Search for High-Quality Leads and Candidates
Matthew Segall, Ed Champness, Chris Leeding, +3
Medicinal Chemistry TransformationsNew CompoundsDrug TargetPharmaceutical ResearchHit Identification +21
2011
32
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