These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

121 related articles for article (PubMed ID: 27753488)

  • 1. Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations.
    Tyzack JD; Hunt PA; Segall MD
    J Chem Inf Model; 2016 Nov; 56(11):2180-2193. PubMed ID: 27753488
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Predicting Regioselectivity of AO, CYP, FMO, and UGT Metabolism Using Quantum Mechanical Simulations and Machine Learning.
    Öeren M; Walton PJ; Suri J; Ponting DJ; Hunt PA; Segall MD
    J Med Chem; 2022 Oct; 65(20):14066-14081. PubMed ID: 36239985
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Prediction of cytochrome P450 xenobiotic metabolism: tethered docking and reactivity derived from ligand molecular orbital analysis.
    Tyzack JD; Williamson MJ; Torella R; Glen RC
    J Chem Inf Model; 2013 Jun; 53(6):1294-305. PubMed ID: 23701380
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Fast prediction of cytochrome P450 mediated drug metabolism.
    Rydberg P; Vasanthanathan P; Oostenbrink C; Olsen L
    ChemMedChem; 2009 Dec; 4(12):2070-9. PubMed ID: 19852016
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Prediction of cytochrome P450 mediated metabolism.
    Olsen L; Oostenbrink C; Jørgensen FS
    Adv Drug Deliv Rev; 2015 Jun; 86():61-71. PubMed ID: 25958010
    [TBL] [Abstract][Full Text] [Related]  

  • 6. A pragmatic approach using first-principle methods to address site of metabolism with implications for reactive metabolite formation.
    Hsiao YW; Petersson C; Svensson MA; Norinder U
    J Chem Inf Model; 2012 Mar; 52(3):686-95. PubMed ID: 22299574
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Molecular Dynamics and QM/MM Calculations Predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio- and Stereoselectivity of Fatty Acid Hydroxylation.
    Dubey KD; Wang B; Shaik S
    J Am Chem Soc; 2016 Jan; 138(3):837-45. PubMed ID: 26716578
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Site of Metabolism Prediction Based on ab initio Derived Atom Representations.
    Finkelmann AR; Göller AH; Schneider G
    ChemMedChem; 2017 Apr; 12(8):606-612. PubMed ID: 28322513
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Rapid estimation of activation enthalpies for cytochrome-P450-mediated hydroxylations.
    Mayeno AN; Robinson JL; Reisfeld B
    J Comput Chem; 2011 Mar; 32(4):639-57. PubMed ID: 20925096
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Computational methods and tools to predict cytochrome P450 metabolism for drug discovery.
    Tyzack JD; Kirchmair J
    Chem Biol Drug Des; 2019 Apr; 93(4):377-386. PubMed ID: 30471192
    [TBL] [Abstract][Full Text] [Related]  

  • 11. FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity.
    Šícho M; de Bruyn Kops C; Stork C; Svozil D; Kirchmair J
    J Chem Inf Model; 2017 Aug; 57(8):1832-1846. PubMed ID: 28782945
    [TBL] [Abstract][Full Text] [Related]  

  • 12. [Quantum chemical model for prediction of the site of hydroxylation of aromatic substances mediated by cytochrome P450].
    Kharchevnikova NV; Dmitriev AV; Borodina IuV; D'iachkov PN
    Biomed Khim; 2005; 51(3):341-55. PubMed ID: 16104398
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Metabolite predictions for para-substituted anisoles based on ab initio complete active space self-consistent field calculations.
    de Groot MJ; Donné-Op den Kelder GM; Commandeur JN; van Lenthe JH; Vermeulen NP
    Chem Res Toxicol; 1995; 8(3):437-43. PubMed ID: 7578931
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450.
    Oláh J; Mulholland AJ; Harvey JN
    Proc Natl Acad Sci U S A; 2011 Apr; 108(15):6050-5. PubMed ID: 21444768
    [TBL] [Abstract][Full Text] [Related]  

  • 15. DR-predictor: incorporating flexible docking with specialized electronic reactivity and machine learning techniques to predict CYP-mediated sites of metabolism.
    Huang TW; Zaretzki J; Bergeron C; Bennett KP; Breneman CM
    J Chem Inf Model; 2013 Dec; 53(12):3352-66. PubMed ID: 24261543
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations.
    Don CG; Smieško M
    J Chem Inf Model; 2020 Dec; 60(12):6642-6653. PubMed ID: 33269921
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Influence of substituents in fluorobenzene derivatives on the cytochrome P450-catalyzed hydroxylation at the adjacent ortho aromatic carbon center.
    Koerts J; Velraeds MM; Soffers AE; Vervoort J; Rietjens IM
    Chem Res Toxicol; 1997 Mar; 10(3):279-88. PubMed ID: 9084907
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Drug metabolism by cytochrome p450 enzymes: what distinguishes the pathways leading to substrate hydroxylation over desaturation?
    Ji L; Faponle AS; Quesne MG; Sainna MA; Zhang J; Franke A; Kumar D; van Eldik R; Liu W; de Visser SP
    Chemistry; 2015 Jun; 21(25):9083-92. PubMed ID: 25924594
    [TBL] [Abstract][Full Text] [Related]  

  • 19. In silico site of metabolism prediction of cytochrome P450-mediated biotransformations.
    Tarcsay Á; Keseru GM
    Expert Opin Drug Metab Toxicol; 2011 Mar; 7(3):299-312. PubMed ID: 21291341
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Predicting activation enthalpies of cytochrome-P450-mediated hydrogen abstractions. 2. Comparison of semiempirical PM3, SAM1, and AM1 with a density functional theory method.
    Mayeno AN; Robinson JL; Yang RS; Reisfeld B
    J Chem Inf Model; 2009 Jul; 49(7):1692-703. PubMed ID: 19522482
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 7.