(Q36572605)

15 August 2017

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title

Computational prediction of human drug metabolism (English)

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15 August 2017

1

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15 August 2017

Sergey Andreyev

2

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15 August 2017

Andy Ryabov

3

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15 August 2017

Eugene Kirillov

4

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15 August 2017

Eugene A Rakhmatulin

5

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15 August 2017

Andrej Bugrim

6

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15 August 2017

Tatiana Nikolskaya

7

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15 August 2017

language of work or name

English

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publication date

1 August 2005

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Expert Opinion on Drug Metabolism & Toxicology

15 August 2017

published in

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15 August 2017

volume

1

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15 August 2017

issue

2

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15 August 2017

page(s)

303-324

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Present and future in vitro approaches for drug metabolism.

15 August 2017

cites work

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The in silico world of virtual libraries

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Generation and validation of rapid computational filters for cyp2d6 and cyp3a4.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Predicting ADME properties in silico: methods and models

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Towards a new age of virtual ADME/TOX and multidimensional drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

ADMET in silico modelling: towards prediction paradise?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

In silico ADME/Tox: the state of the art.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The computational prediction of toxicity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Predicting human safety: screening and computational approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A Human Drug Metabolism Database: Potential Roles in the Quantitative Predictions of Drug Metabolism and Metabolism-Related Drug-Drug Interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Computer systems for the prediction of xenobiotic metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Drug-drug interactions for UDP-glucuronosyltransferase substrates: a pharmacokinetic explanation for typically observed low exposure (AUCi/AUC) ratios

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Human UDP-glucuronosyltransferases: metabolism, expression, and disease

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The QSAR paradigm in the design of less toxic molecules

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Structure--activity correlations in the metabolism of drugs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Quantitative structure-activity relationships of cytochrome P-450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The UDP glycosyltransferase gene superfamily: recommended nomenclature update based on evolutionary divergence

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Quantitative Structure-Activity Relationships in Substrates, Inducers, and Inhibitors of Cytochrome P4501 (CYP1)

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Structural characteristics of human P450s involved in drug metabolism: QSARs and lipophilicity profiles

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Compound lipophilicity for substrate binding to human P450s in drug metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Pharmacophore modeling of cytochromes P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

In vitro and pharmacophore insights into CYP3A enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Predictive value of comparative molecular field analysis modelling of naphthalene inhibition of human CYP2A6 and mouse CYP2A5 enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Combined three-dimensional quantitative structure-activity relationship analysis of cytochrome P450 2B6 substrates and protein homology modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The role of CYP2B6 in human xenobiotic metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The human CYP3A subfamily: practical considerations

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Analysis of four residues within substrate recognition site 4 of human cytochrome P450 3A4: role in steroid hydroxylase activity and alpha-naphthoflavone stimulation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Influence of P450 3A4 SRS-2 residues on cooperativity and/or regioselectivity of aflatoxin B(1) oxidation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Identification of Three Key Residues in Substrate Recognition Site 5 of Human Cytochrome P450 3A4 by Cassette and Site-Directed Mutagenesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Generation and Evaluation of a CYP2C9 Heteroactivation Pharmacophore

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Engineering microsomal cytochrome P450 2C5 to be a soluble, monomeric enzyme. Mutations that alter aggregation, phospholipid dependence of catalysis, and membrane binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Crystal structure of human cytochrome P450 2C9 with bound warfarin

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Mammalian microsomal cytochrome P450 monooxygenase: structural adaptations for membrane binding and functional diversity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The structure of human microsomal cytochrome P450 3A4 determined by X-ray crystallography to 2.05-A resolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A model for human cytochrome P450 2D6 based on homology modeling and NMR studies of substrate binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Use of homology modeling in conjunction with site-directed mutagenesis for analysis of structure-function relationships of mammalian cytochromes P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Molecular modeling of mammalian cytochromes P450: application to study enzyme function

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Development of a combined protein and pharmacophore model for cytochrome P450 2C9.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Quantitative structure activity relationships for the glucuronidation of simple phenols by expressed human UGT1A6 and UGT1A9.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Pharmacophore and quantitative structure-activity relationship modeling: complementary approaches for the rationalization and prediction of UDP-glucuronosyltransferase 1A4 substrate selectivity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Pharmacophore and quantitative structure activity relationship modelling of UDP-glucuronosyltransferase 1A1 (UGT1A1) substrates

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

In silico insights: chemical and structural characteristics associated with uridine diphosphate-glucuronosyltransferase substrate selectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Multiple pharmacophores for the investigation of human UDP-glucuronosyltransferase isoform substrate selectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

X-ray crystal structure of human dopamine sulfotransferase, SULT1A3. Molecular modeling and quantitative structure-activity relationship analysis demonstrate a molecular basis for sulfotransferase substrate specificity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Structure of a human carcinogen-converting enzyme, SULT1A1. Structural and kinetic implications of substrate inhibition

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Kohonen maps for prediction of binding to human cytochrome P450 3A4.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Quantitative structure-metabolism relationship modeling of metabolic N-dealkylation reaction rates

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Modeling of human cytochrome p450-mediated drug metabolism using unsupervised machine learning approach

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Early prediction of drug metabolism and toxicity: systems biology approach and modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Drug discovery using support vector machines. The case studies of drug-likeness, agrochemical-likeness, and enzyme inhibition predictions

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Active learning with support vector machines in the drug discovery process.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Development of a method for evaluating drug-likeness and ease of synthesis using a data set in which compounds are assigned scores based on chemists' intuition

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Support vector machines for the estimation of aqueous solubility

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

New developments in PEST shape/property hybrid descriptors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Designing safer chemicals: predicting the rates of metabolism of halogenated alkanes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Human membrane transporter database: a Web-accessible relational database for drug transport studies and pharmacogenomics

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

ADME-AP: a database of ADME associated proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A new statistical approach to predicting aromatic hydroxylation sites. Comparison with model-based approaches

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

META. 1. A program for the evaluation of metabolic transformation of chemicals.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

META. 2. A dictionary model of mammalian xenobiotic metabolism.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

META. 3. A genetic algorithm for metabolic transform priorities optimization.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The University of Minnesota Biocatalysis/Biodegradation Database: post-genomic data mining

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A systematic approach to simulating metabolism in computational toxicology. I. The TIMES heuristic modelling framework

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

METAPRINT: a metabolic fingerprint. Application to cassette design for high-throughput ADME screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A ligand-based approach to understanding selectivity of nuclear hormone receptors PXR, CAR, FXR, LXRalpha, and LXRbeta

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A pharmacophore for human pregnane X receptor ligands

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Prediction of human drug metabolizing enzyme induction

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The human nuclear xenobiotic receptor PXR: structural determinants of directed promiscuity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

2.1 A crystal structure of human PXR in complex with the St. John's wort compound hyperforin

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

The three-dimensional structures of antagonistic and agonistic forms of the glucocorticoid receptor ligand-binding domain: RU-486 induces a transconformation that leads to active antagonism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A structural basis for constitutive activity in the human CAR/RXRalpha heterodimer

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Identification of a human nuclear receptor defines a new signaling pathway for CYP3A induction

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

SXR, a novel steroid and xenobiotic-sensing nuclear receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

An orphan nuclear receptor activated by pregnanes defines a novel steroid signaling pathway

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

PXR and the regulation of apoA1 and HDL-cholesterol in rodents

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

21 January 2018

The digital code of DNA.

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Building with a scaffold: emerging strategies for high- to low-level cellular modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Computation of the physio-chemical properties and data mining of large molecular collections

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A review of the common properties of drugs with idiosyncratic hepatotoxicity and the "multiple determinant hypothesis" for the manifestation of idiosyncratic drug toxicity.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Idiosyncratic toxicity: the role of toxicophores and bioactivation

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Screening for the potential of a drug candidate to cause idiosyncratic drug reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Techniques: application of systems biology to absorption, distribution, metabolism, excretion and toxicity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A novel method for generation of signature networks as biomarkers from complex high throughput data

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

A novel method for visualizing nuclear hormone receptor networks relevant to drug metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Diverse roles of the nuclear orphan receptor CAR in regulating hepatic genes in response to phenobarbital

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Identifying toxic mechanisms using DNA microarrays: evidence that an experimental inhibitor of cell adhesion molecule expression signals through the aryl hydrocarbon nuclear receptor

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Comprehensive evaluation of tamoxifen sequential biotransformation by the human cytochrome P450 system in vitro: prominent roles for CYP3A and CYP2D6.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Interactions of tamoxifen, N-desmethyltamoxifen and 4-hydroxytamoxifen with P-glycoprotein and CYP3A.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Comparative modelling of cytochromes P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

P450 in the rat and man: methods of investigation, substrate specificities and relevance to cancer

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Sex-dependent metabolism of xenobiotics

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Integration of in vitro data into allometric scaling to predict hepatic metabolic clearance in man: application to 10 extensively metabolized drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Combining in vitro and in vivo pharmacokinetic data for prediction of hepatic drug clearance in humans by artificial neural networks and multivariate statistical techniques

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

DAVID: Database for Annotation, Visualization, and Integrated Discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Examination of purported probes of human CYP2B6.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Introductory remarks on human CYPs

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

P450 superfamily: update on new sequences, gene mapping, accession numbers and nomenclature.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

Predicting Biotransformation Potential from Molecular Structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17425255.1.2.303

21 January 2018

Identifiers

DOI

10.1517/17425255.1.2.303

1 reference

15 August 2017

1 reference