Found: 28
Select item for more details and to access through your institution.
Quantum chemical calculations of nitrosamine activation and deactivation pathways for carcinogenicity risk assessment.
- Published in:
- Frontiers in Pharmacology, 2024, p. 1, doi. 10.3389/fphar.2024.1415266
- By:
- Publication type:
- Article
A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat.
- Published in:
- Journal of Computer-Aided Molecular Design, 2024, v. 38, n. 1, p. 1, doi. 10.1007/s10822-023-00547-9
- By:
- Publication type:
- Article
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 12, p. 765, doi. 10.1007/s10822-023-00538-w
- By:
- Publication type:
- Article
pH-dependent solubility prediction for optimized drug absorption and compound uptake by plants.
- Published in:
- Journal of Computer-Aided Molecular Design, 2023, v. 37, n. 3, p. 129, doi. 10.1007/s10822-023-00496-3
- By:
- Publication type:
- Article
Reliable gas-phase tautomer equilibria of drug-like molecule scaffolds and the issue of continuum solvation.
- Published in:
- Journal of Computer-Aided Molecular Design, 2022, v. 36, n. 11, p. 805, doi. 10.1007/s10822-022-00480-3
- By:
- Publication type:
- Article
Ensemble completeness in conformer sampling: the case of small macrocycles.
- Published in:
- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00524-0
- By:
- Publication type:
- Article
Editorial special issue on "Quantum Mechanics in Industry".
- Published in:
- 2021
- By:
- Publication type:
- Editorial
Combined experimental and quantum mechanical elucidation of the synthetically accessible stereoisomers of Hydroxyestradienone (HED), the starting material for vilaprisan synthesis.
- Published in:
- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 4, p. 505, doi. 10.1007/s10822-020-00353-7
- By:
- Publication type:
- Article
RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions.
- Published in:
- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00490-7
- By:
- Publication type:
- Article
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0381-4
- By:
- Publication type:
- Article
Gaussian Process Regression Models for the Prediction of Hydrogen Bond Acceptor Strengths.
- Published in:
- Molecular Informatics, 2019, v. 38, n. 4, p. N.PAG, doi. 10.1002/minf.201800115
- By:
- Publication type:
- Article
MetScore: Site of Metabolism Prediction Beyond Cytochrome P450 Enzymes.
- Published in:
- ChemMedChem, 2018, v. 13, n. 21, p. 2281, doi. 10.1002/cmdc.201800309
- By:
- Publication type:
- Article
Site of Metabolism Prediction Based on ab initio Derived Atom Representations.
- Published in:
- ChemMedChem, 2017, v. 12, n. 8, p. 606, doi. 10.1002/cmdc.201700097
- By:
- Publication type:
- Article
Towards full Quantum-Mechanics-based Protein-Ligand Binding Affinities.
- Published in:
- ChemPhysChem, 2017, v. 18, n. 8, p. 898, doi. 10.1002/cphc.201700082
- By:
- Publication type:
- Article
Predicting drug metabolism: experiment and/or computation?
- Published in:
- Nature Reviews Drug Discovery, 2015, v. 14, n. 6, p. 387, doi. 10.1038/nrd4581
- By:
- Publication type:
- Article
Femtosecond Dynamics in the Lactim Tautomer of Phycocyanobilin: A Long-Wavelength Absorbing Model Compound for the Phytochrome Chromophore.
- Published in:
- ChemPhysChem, 2014, v. 15, n. 17, p. 3824, doi. 10.1002/cphc.201402383
- By:
- Publication type:
- Article
Dataset overlap density analysis.
- Published in:
- Journal of Cheminformatics, 2013, v. 5, n. S1, p. 1, doi. 10.1186/1758-2946-5-S1-O14
- By:
- Publication type:
- Article
CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory.
- Published in:
- ChemMedChem, 2009, v. 4, n. 4, p. 657, doi. 10.1002/cmdc.200800384
- By:
- Publication type:
- Article
Combining Cluster Analysis, Feature Selection and Multiple Support Vector Machine Models for the Identification of Human Ether-a-go-go Related Gene Channel Blocking Compounds.
- Published in:
- Chemical Biology & Drug Design, 2009, v. 73, n. 1, p. 17, doi. 10.1111/j.1747-0285.2008.00747.x
- By:
- Publication type:
- Article
Regular Alumina-Supported Nanoparticles of Iridium, Rhodium and Platinum Under Hydrogen Reduction: Structure, Morphology and Activity in the Neopentane Conversion.
- Published in:
- Catalysis Letters, 2004, v. 92, n. 1/2, p. 1, doi. 10.1023/B:CATL.0000011081.32980.e0
- By:
- Publication type:
- Article
Conformational Flexibility of Phycocyanobilin: An AM1 Semiempirical Study.
- Published in:
- ChemPhysChem, 2001, v. 2, n. 11, p. 665, doi. 10.1002/1439-7641(20011119)2:11<665::AID-CPHC665>3.0.CO;2-O
- By:
- Publication type:
- Article
Entwicklung und Zelldifferenzierung des Nucleus nervi hypoglossi beim Rind.
- Published in:
- Anatomia, Histologia, Embryologia: Journal of Veterinary Medicine Series C, 1995, v. 24, n. 1, p. 53, doi. 10.1111/j.1439-0264.1995.tb00009.x
- By:
- Publication type:
- Article
Entwicklung und Zelldifferenzierung der Nuclei vestibulocochleares beim Rind.
- Published in:
- Anatomia, Histologia, Embryologia: Journal of Veterinary Medicine Series C, 1994, v. 23, n. 1, p. 1, doi. 10.1111/j.1439-0264.1994.tb00236.x
- By:
- Publication type:
- Article
Zur Feinstruktur des Nucleus nervi hypoglossi von Schaf und Ziege.
- Published in:
- Anatomia, Histologia, Embryologia: Journal of Veterinary Medicine Series C, 1991, v. 20, n. 4, p. 334, doi. 10.1111/j.1439-0264.1991.tb00308.x
- By:
- Publication type:
- Article
Comparison of the An Bord Bainne method, the Australian Standard method and an automatic procedure for determining the heat-coagulation time of 20% reconstituted milk.
- Published in:
- International Journal of Dairy Technology, 1987, v. 40, n. 2, p. 42, doi. 10.1111/j.1471-0307.1987.tb02834.x
- By:
- Publication type:
- Article
Feinstruktur des Ammonshornes von Rind, Schaf und Ziege.
- Published in:
- Anatomia, Histologia, Embryologia: Journal of Veterinary Medicine Series C, 1985, v. 14, n. 3, p. 242, doi. 10.1111/j.1439-0264.1985.tb00282.x
- By:
- Publication type:
- Article
Inequalities for the Eigenvalues of a Non-Negative Definite Matrix and a Generalization.
- Published in:
- ZAMM -- Journal of Applied Mathematics & Mechanics / Zeitschrift für Angewandte Mathematik und Mechanik, 1985, v. 65, n. 6, p. 193, doi. 10.1002/zamm.19850650602
- By:
- Publication type:
- Article
Feinstruktur des Bulbus olfactorius der Hauswiederkauer.
- Published in:
- Anatomia, Histologia, Embryologia: Journal of Veterinary Medicine Series C, 1977, v. 6, n. 3, p. 193, doi. 10.1111/j.1439-0264.1977.tb00434.x
- By:
- Publication type:
- Article