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Angewandte Chemie (International ed.), ISSN 1433-7851, 2016, Volume 55, Issue 2, pp. 674 - 678
Property tuning by fluorination is very effective for a number of purposes, and currently increasingly investigated for aliphatic compounds. An important... 
lipophilicity | fluorinated carbohydrates | NMR spectroscopy | fluoroalcohols | fluorine | PARTITION-COEFFICIENTS | POLARITY | DRUG DISCOVERY | EFFICIENCY | CHEMISTRY, MULTIDISCIPLINARY | Communications | Communication
Journal Article
Arabian journal of chemistry, ISSN 1878-5352, 04/2015, Volume 12, Issue 5, pp. 664 - 670
Gemifloxacin, a novel, 4th generation fluoroquinolone derivative, was labeled with Tc; its freeze dried kits were prepared and used for infection imaging. Kits... 
Klebsiella pneumoniae | Lipophilicity | Scintigraphy
Journal Article
The journal of physical chemistry. B, ISSN 1520-6106, 02/2008, Volume 112, Issue 6, pp. 1604 - 1610
Ionic liquids (ILs) have recently garnered increased attention because of their potential environmental benefits as “green” replacements over conventional... 
TEMPERATURE | ORGANIC-SOLVENTS | THERMODYNAMIC ANALYSIS | BEHAVIOR | METHYLSULFATE | CHEMISTRY, PHYSICAL | PHASE-EQUILIBRIA | COSMO-RS | IMIDAZOLIUM | PREDICTION | LIPOPHILICITY
Journal Article
Chemical communications (Cambridge, England), ISSN 1364-548X, 2019, Volume 55, Issue 71, pp. 10539 - 10542
The syntheses of substituted all- -1,2,3-trifluorocyclopropanes are described for the first time. The syntheses of substituted all-... 
HEXAFLUOROCYCLOHEXANE | INHIBITION | DIPOLE-MOMENT | MECHANISM | RING | OZONOLYSIS | GENERATION | 1,2,3,4,5,6-HEXAFLUOROCYCLOHEXANE | CHEMISTRY, MULTIDISCIPLINARY | PHENYLCYCLOPROPYLAMINES | LIPOPHILICITY
Journal Article
Chembiochem : a European journal of chemical biology, ISSN 1439-4227, 07/2019, Volume 20, Issue 14, pp. 1817 - 1826
Journal Article
SAR and QSAR in Environmental Research: Special Issue: 10th International Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI 2019). Part 1. Guest Editors: J. Devillers and A. Geronikaki, ISSN 1062-936X, 09/2019, Volume 30, Issue 9, pp. 643 - 653
Fraction Lipophilicity Index (FLI) was developed as a metric for assessing drug likeness of ionizable oral drugs. Considering that both log P and log D have... 
Fraction lipophilicity index | drug-likeness | lipophilicity | ionization | rule of 5 (Ro5) | oral absorption | Drugs | Freeware | Absorption | pH effects | Lipophilicity | Oral administration
Journal Article
Current computer-aided drug design, ISSN 1573-4099, 12/2006, Volume 2, Issue 4, pp. 327 - 340
Modern methods of organic synthesis allow an exponential increase in the number of compounds for screening as drug candidates, often as multicomponent mixture.... 
Gradient elution | Electrochromatographic methods | Log P | RP HPLC | Lipophilicity | gradient elution | log P | CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | electrochromatographic methods
Journal Article
Chemical science (Cambridge), ISSN 2041-6539, 2019, Volume 10, Issue 38, pp. 8880 - 8888
Graphene nanoflakes with pristine aromatic surfaces and polycarboxylated edges have been modified with up to four components for potential use as targeted... 
OXIDE | LIGANDS | RADIOTRACERS | MEDICINE | CHEMISTRY, MULTIDISCIPLINARY | CARBON NANOTUBES | LIPOPHILICITY
Journal Article
MedChemComm, ISSN 2040-2503, 8/2012, Volume 3, Issue 9, pp. 162 - 169
Aqueous solubility, protein binding and CYP450 inhibition data for compounds containing a variety of heteroaromatic and heteroaliphatic rings were analysed and... 
MEDICINAL CHEMISTRY | CHEMISTRY, MEDICINAL | SET | BIOCHEMISTRY & MOLECULAR BIOLOGY | DISCOVERY | LIPOPHILICITY | PAIRS
Journal Article
Journal of machine learning research, ISSN 1532-4435, 06/2010, Volume 11, pp. 1803 - 1831
After building a classifier with modern tools of machine learning we typically have a black box at hand that is able to predict well for unseen data. Thus, we... 
Kernel methods | Nonlinear | Black box model | Explaining | Ames mutagenicity | METABOLITES | DOMAIN | MODELS | explaining | kernel methods | nonlinear | AUTOMATION & CONTROL SYSTEMS | COMPUTER SCIENCE, ARTIFICIAL INTELLIGENCE | black box model | LIPOPHILICITY | SOLUBILITY
Journal Article
Nature chemistry, ISSN 1755-4330, 2017, Volume 9, Issue 10, pp. 970 - 976
Journal Article
Drug discovery today, ISSN 1359-6446, 2016, Volume 21, Issue 4, pp. 648 - 653
•DILIrank contains the largest number of drugs (N=1036) ranked by their risk for causing DILI.•The existing drug labeling-based DILI annotation was enhanced by... 
MODELS | PHARMACEUTICALS | DATABASE | STRATEGY | HEPG2 CELLS | PHARMACOLOGY & PHARMACY | TOXICITY | HEPATOTOXICITY | ORAL MEDICATIONS | LIPOPHILICITY | Pharmaceutical Preparations - classification | Risk | Drug Labeling | Chemical and Drug Induced Liver Injury | Humans | Databases, Factual | Drugs | Rankings | Drug approval | Liver
Journal Article
Electrochimica acta, ISSN 0013-4686, 08/2017, Volume 245, pp. 211 - 218
Journal Article