Fast Prediction of Cytochrome P450 Mediated Drug Metabolism (Q56975711)

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Computational approaches for predicting CYP-related metabolism properties in the screening of new drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

CypScore: Quantitative prediction of reactivity toward cytochromes P450 based on semiempirical molecular orbital theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Prediction of activation energies for hydrogen abstraction by cytochrome p450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Prediction of activation energies for aromatic oxidation by cytochrome P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Adaptations for the oxidation of polycyclic aromatic hydrocarbons exhibited by the structure of human P450 1A2

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Regioselectivity prediction of CYP1A2-mediated phase I metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Role of cytochrome P450 IA2 in acetanilide 4-hydroxylation as determined with cDNA expression and monoclonal antibodies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Pathways of carbamazepine bioactivation in vitro I. Characterization of human cytochromes P450 responsible for the formation of 2- and 3-hydroxylated metabolites

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Oxidative metabolism of flunarizine and cinnarizine by microsomes from B-lymphoblastoid cell lines expressing human cytochrome P450 enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Roles of cytochromes P450 1A2 and 3A4 in the oxidation of estradiol and estrone in human liver microsomes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Cytochrome P450-mediated metabolism of estrogens and its regulation in human.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Involvement of CYP1A2 in mexiletine metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Involvement of multiple cytochrome P450 isoforms in naproxen O-demethylation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Interaction of pefloxacin and enoxacin with the human cytochrome P450 enzyme CYP1A2

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Rate-determining steps in phenacetin oxidations by human cytochrome P450 1A2 and selected mutants

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Metabolism of theophylline by cDNA-expressed human cytochromes P-450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

A malleable catalyst dominates the metabolism of drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Prosubstrates of CYP3A4, the major human hepatic cytochrome P450: transformation into substrates by other P450 isoforms

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Enhancement of 7-methoxyresorufin O-demethylation activity of human cytochrome P450 1A2 by molecular breeding

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Efficient activation of aflatoxin B1 by cytochrome P450 2A13, an enzyme predominantly expressed in human respiratory tract

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Oxidation of the flavonoids galangin and kaempferide by human liver microsomes and CYP1A1, CYP1A2, and CYP2C9.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Metabolism and disposition of GTS-21, a novel drug for Alzheimer's disease

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Metabolism of melatonin by human cytochromes p450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Comparison of (S)-mephenytoin and proguanil oxidation in vitro: contribution of several CYP isoforms

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Role of cDNA-expressed human cytochromes P450 in the metabolism of diazepam.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Identification of the human cytochrome P450 isoforms mediating in vitro N-dealkylation of perphenazine

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

What makes P450s work? Searches for answers with known and new P450s

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Contribution of human hepatic cytochrome P450 isoforms to regioselective hydroxylation of steroid hormones

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Progesterone and testosterone hydroxylation by cytochromes P450 2C19, 2C9, and 3A4 in human liver microsomes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Possible involvement of multiple human cytochrome P450 isoforms in the liver metabolism of propofol.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Oxidation of ranitidine by isozymes of flavin-containing monooxygenase and cytochrome P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Diclofenac and Its Derivatives As Tools for Studying Human Cytochromes P450 Active Sites: Particular Efficiency and Regioselectivity of P450 2Cs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Human P450 metabolism of warfarin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Comparative studies on the cytochrome p450-associated metabolism and interaction potential of selegiline between human liver-derived in vitro systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Zolpidem metabolism in vitro: responsible cytochromes, chemical inhibitors, and in vivo correlations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Sulfoxide, Sulfur, and Nitrogen Oxidation and Dealkylation by Cytochrome P450

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11–18

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Mechanism and structure-reactivity relationships for aromatic hydroxylation by cytochrome P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Cytochrome p450 in silico: an integrative modeling approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Combining substrate dynamics, binding statistics, and energy barriers to rationalize regioselective hydroxylation of octane and lauric acid by CYP102A1 and mutants

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Development and validation of a genetic algorithm for flexible docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

Reaction site mapping of xenobiotic biotransformations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Activation parameters for cyclohexene oxygenation by an oxoiron(IV) porphyrin pi-cation radical complex: entropy control of an allylic hydroxylation reaction

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Cytochrome P450 specificities of alkoxyresorufin O-dealkylation in human and rat liver

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Kinetic deuterium isotope effects for 7-alkoxycoumarin O-dealkylation reactions catalyzed by human cytochromes P450 and in liver microsomes. Rate-limiting C-H bond breaking in cytochrome P450 1A2 substrate oxidation

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Computational models for cytochrome P450: a predictive electronic model for aromatic oxidation and hydrogen atom abstraction

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Caffeine metabolism by human hepatic cytochromes P450: contributions of 1A2, 2E1 and 3A isoforms

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Antipyrine as a probe for human oxidative drug metabolism: Identification of the cytochrome P450 enzymes catalyzing 4-hydroxyantipyrine, 3-hydroxymethylantipyrine, and norantipyrine formation*

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Metabolism of 7-benzyloxy-4-trifluoromethyl-coumarin by human hepatic cytochrome P450 isoforms

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

In vitro metabolism and interaction of cilostazol with human hepatic cytochrome P450 isoforms

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Role of cytochrome P450 2D6 (CYP2D6) in the stereospecific metabolism of E- and Z-doxepin

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Metabolism of furametpyr. 1. Identification of metabolites and in vitro biotransformation in rats and humans

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Toxicokinetics and analytical toxicology of amphetamine-derived designer drugs ('Ecstasy')

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Identification of the human cytochromes P450 involved in the oxidative metabolism of "Ecstasy"-related designer drugs

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Metabolic activation of o-phenylphenol to a major cytotoxic metabolite, phenylhydroquinone: role of human CYP1A2 and rat CYP2C11/CYP2E1

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Identification of human and rabbit cytochromes P450 1A2 as major isoforms involved in thiabendazole 5-hydroxylation

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Involvement of cytochrome P450 3A enzyme family in the major metabolic pathways of toremifene in human liver microsomes

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

Formation of the active species of cytochrome p450 by using iodosylbenzene: a case for spin-selective reactivity

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021

The reaction mechanism of iron and manganese superoxide dismutases studied by theoretical calculations

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.200900363

7 January 2021