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Journal Abstract Search

115 related items for PubMed ID: 17142559

  • 1. Classification of metabolites with kernel-partial least squares (K-PLS).
    Embrechts MJ, Ekins S.
    Drug Metab Dispos; 2007 Mar; 35(3):325-7. PubMed ID: 17142559
    [Abstract] [Full Text] [Related]

  • 2. Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.
    Wang XS, Tang H, Golbraikh A, Tropsha A.
    J Chem Inf Model; 2008 May; 48(5):997-1013. PubMed ID: 18470978
    [Abstract] [Full Text] [Related]

  • 3. Rapid prediction of chemical metabolism by human UDP-glucuronosyltransferase isoforms using quantum chemical descriptors derived with the electronegativity equalization method.
    Sorich MJ, McKinnon RA, Miners JO, Winkler DA, Smith PA.
    J Med Chem; 2004 Oct 07; 47(21):5311-7. PubMed ID: 15456275
    [Abstract] [Full Text] [Related]

  • 4. Efficient sparse kernel feature extraction based on partial least squares.
    Dhanjal C, Gunn SR, Shawe-Taylor J.
    IEEE Trans Pattern Anal Mach Intell; 2009 Aug 07; 31(8):1347-61. PubMed ID: 19542571
    [Abstract] [Full Text] [Related]

  • 5. ADME evaluation in drug discovery. 8. The prediction of human intestinal absorption by a support vector machine.
    Hou T, Wang J, Li Y.
    J Chem Inf Model; 2007 Aug 07; 47(6):2408-15. PubMed ID: 17929911
    [Abstract] [Full Text] [Related]

  • 6. Assessment of three human in vitro systems in the generation of major human excretory and circulating metabolites.
    Dalvie D, Obach RS, Kang P, Prakash C, Loi CM, Hurst S, Nedderman A, Goulet L, Smith E, Bu HZ, Smith DA.
    Chem Res Toxicol; 2009 Feb 07; 22(2):357-68. PubMed ID: 19146377
    [Abstract] [Full Text] [Related]

  • 7. Preoperative diagnosis of ovarian tumors using Bayesian kernel-based methods.
    Van Calster B, Timmerman D, Lu C, Suykens JA, Valentin L, Van Holsbeke C, Amant F, Vergote I, Van Huffel S.
    Ultrasound Obstet Gynecol; 2007 May 07; 29(5):496-504. PubMed ID: 17444557
    [Abstract] [Full Text] [Related]

  • 8. Improvement of multivariate image analysis applied to quantitative structure-activity relationship (QSAR) analysis by using wavelet-principal component analysis ranking variable selection and least-squares support vector machine regression: QSAR study of checkpoint kinase WEE1 inhibitors.
    Cormanich RA, Goodarzi M, Freitas MP.
    Chem Biol Drug Des; 2009 Feb 07; 73(2):244-52. PubMed ID: 19207427
    [Abstract] [Full Text] [Related]

  • 9. Development and validation of in silico models for estimating drug preformulation risk in PEG400/water and Tween80/water systems.
    Crivori P, Morelli A, Pezzetta D, Rocchetti M, Poggesi I.
    Eur J Pharm Sci; 2007 Nov 07; 32(3):169-81. PubMed ID: 17714921
    [Abstract] [Full Text] [Related]

  • 10. Predicting liquid chromatographic retention times of peptides from the Drosophila melanogaster proteome by machine learning approaches.
    Tian F, Yang L, Lv F, Zhou P.
    Anal Chim Acta; 2009 Jun 30; 644(1-2):10-6. PubMed ID: 19463555
    [Abstract] [Full Text] [Related]

  • 11. A combined approach to drug metabolism and toxicity assessment.
    Ekins S, Andreyev S, Ryabov A, Kirillov E, Rakhmatulin EA, Sorokina S, Bugrim A, Nikolskaya T.
    Drug Metab Dispos; 2006 Mar 30; 34(3):495-503. PubMed ID: 16381662
    [Abstract] [Full Text] [Related]

  • 12. Computational aqueous solubility prediction for drug-like compounds in congeneric series.
    Du-Cuny L, Huwyler J, Wiese M, Kansy M.
    Eur J Med Chem; 2008 Mar 30; 43(3):501-12. PubMed ID: 17574307
    [Abstract] [Full Text] [Related]

  • 13. In silico prediction of volume of distribution in human using linear and nonlinear models on a 669 compound data set.
    Berellini G, Springer C, Waters NJ, Lombardo F.
    J Med Chem; 2009 Jul 23; 52(14):4488-95. PubMed ID: 19603833
    [Abstract] [Full Text] [Related]

  • 14. Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics.
    Rudik AV, Dmitriev AV, Lagunin AA, Filimonov DA, Poroikov VV.
    J Cheminform; 2016 Jul 23; 8():68. PubMed ID: 27994650
    [Abstract] [Full Text] [Related]

  • 15. Integrating metabolism and toxicity in multi-organ systems.
    Madden S, Bach PH.
    Curr Opin Drug Discov Devel; 2001 Jan 23; 4(1):66-72. PubMed ID: 11727325
    [Abstract] [Full Text] [Related]

  • 16. SyGMa: combining expert knowledge and empirical scoring in the prediction of metabolites.
    Ridder L, Wagener M.
    ChemMedChem; 2008 May 23; 3(5):821-32. PubMed ID: 18311745
    [Abstract] [Full Text] [Related]

  • 17. Two-injection workflow for a liquid chromatography/LTQ-Orbitrap system to complete in vivo biotransformation characterization: demonstration with buspirone metabolite identification.
    Li AC, Ding J, Jiang X, Denissen J.
    Rapid Commun Mass Spectrom; 2009 Sep 23; 23(18):3003-12. PubMed ID: 19681099
    [Abstract] [Full Text] [Related]

  • 18. CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory.
    Hennemann M, Friedl A, Lobell M, Keldenich J, Hillisch A, Clark T, Göller AH.
    ChemMedChem; 2009 Apr 23; 4(4):657-69. PubMed ID: 19243088
    [Abstract] [Full Text] [Related]

  • 19. Prediction of bond dissociation enthalpy of antioxidant phenols by support vector machine.
    Nantasenamat C, Isarankura-Na-Ayudhya C, Naenna T, Prachayasittikul V.
    J Mol Graph Model; 2008 Sep 23; 27(2):188-96. PubMed ID: 18499490
    [Abstract] [Full Text] [Related]

  • 20. Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols.
    Hemmateenejad B, Mohajeri A.
    J Comput Chem; 2008 Jan 30; 29(2):266-74. PubMed ID: 17573673
    [Abstract] [Full Text] [Related]

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