scholarly article | Q13442814 |
P50 | author | Sean Ekins | Q7440973 |
Matthew D. Krasowski | Q37384288 | ||
Peter W. Swaan | Q40220832 | ||
P2093 | author name string | Michael W Sinz | |
Erica J Reschly | |||
Akash Khandelwal | |||
P2860 | cites work | Similarity to molecules in the training set is a good discriminator for prediction accuracy in QSAR | Q81035487 |
Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting, and consensus scoring | Q82694081 | ||
In silico renal clearance model using classical Volsurf approach | Q83372812 | ||
SXR, a novel steroid and xenobiotic-sensing nuclear receptor | Q22003995 | ||
2.1 A crystal structure of human PXR in complex with the St. John's wort compound hyperforin | Q24294476 | ||
The nuclear receptor PXR is a lithocholic acid sensor that protects against liver toxicity | Q24630723 | ||
Identification of a human nuclear receptor defines a new signaling pathway for CYP3A induction | Q24646162 | ||
Evolutionary selection across the nuclear hormone receptor superfamily with a focus on the NR1I subfamily (vitamin D, pregnane X, and constitutive androstane receptors). | Q24815571 | ||
The human nuclear xenobiotic receptor PXR: structural determinants of directed promiscuity | Q27632611 | ||
Crystal structure of the PXR–T1317 complex provides a scaffold to examine the potential for receptor antagonism | Q27641100 | ||
Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor | Q27641809 | ||
UCSF Chimera--a visualization system for exploratory research and analysis | Q27860666 | ||
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules | Q28090714 | ||
The orphan nuclear receptor SXR coordinately regulates drug metabolism and efflux | Q28186424 | ||
Structural insights into the promiscuity and function of the human pregnane X receptor | Q28203830 | ||
Development and validation of a genetic algorithm for flexible docking | Q28236574 | ||
An orphan nuclear receptor activated by pregnanes defines a novel steroid signaling pathway | Q28263744 | ||
Evolution of the pregnane x receptor: adaptation to cross-species differences in biliary bile salts | Q28755660 | ||
Impact of scoring functions on enrichment in docking-based virtual screening: an application study on renin inhibitors. | Q30341584 | ||
Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking | Q30822076 | ||
Structure-based virtual screening of chemical libraries for drug discovery | Q33242317 | ||
Comparison of automated docking programs as virtual screening tools | Q33389993 | ||
Relative activation of human pregnane X receptor versus constitutive androstane receptor defines distinct classes of CYP2B6 and CYP3A4 inducers | Q33881813 | ||
Docking and scoring in virtual screening for drug discovery: methods and applications | Q34364227 | ||
Ketoconazole and miconazole are antagonists of the human glucocorticoid receptor: consequences on the expression and function of the constitutive androstane receptor and the pregnane X receptor. | Q34512866 | ||
Can we estimate the accuracy of ADME-Tox predictions? | Q34548331 | ||
A simple model to predict blood-brain barrier permeation from 3D molecular fields | Q34707936 | ||
A ligand-based approach to understanding selectivity of nuclear hormone receptors PXR, CAR, FXR, LXRalpha, and LXRbeta | Q35043486 | ||
Pharmacophore-based discovery of ligands for drug transporters | Q35594214 | ||
Virtual screening for kinase targets | Q35699611 | ||
In silico tools to aid risk assessment of endocrine disrupting chemicals | Q35905735 | ||
In silico pharmacology for drug discovery: applications to targets and beyond | Q35995265 | ||
Synthetic drugs and natural products as modulators of constitutive androstane receptor (CAR) and pregnane X receptor (PXR). | Q36473477 | ||
Prediction of protein-ligand interactions. Docking and scoring: successes and gaps | Q36605327 | ||
The role of nuclear receptors in pharmacokinetic drug-drug interactions in oncology | Q36798797 | ||
In silico pharmacology for drug discovery: methods for virtual ligand screening and profiling | Q36840592 | ||
Human pregnane X receptor antagonists and agonists define molecular requirements for different binding sites | Q40118167 | ||
Discovery of a highly active ligand of human pregnane x receptor: a case study from pharmacophore modeling and virtual screening to "in vivo" biological activity. | Q40119075 | ||
Attenuating pregnane X receptor (PXR) activation: a molecular modelling approach | Q40136247 | ||
Valproic acid induces CYP3A4 and MDR1 gene expression by activation of constitutive androstane receptor and pregnane X receptor pathways. | Q40152929 | ||
Computational models to assign biopharmaceutics drug disposition classification from molecular structure | Q40175522 | ||
Effects of budesonide on P-glycoprotein expression in intestinal cell lines | Q40192388 | ||
Computational approaches that predict metabolic intermediate complex formation with CYP3A4 (+b5). | Q40208185 | ||
Evaluation of 170 xenobiotics as transactivators of human pregnane X receptor (hPXR) and correlation to known CYP3A4 drug interactions | Q40275355 | ||
In vitro and pharmacophore-based discovery of novel hPEPT1 inhibitors | Q40431673 | ||
Selective suppressions of human CYP3A forms, CYP3A5 and CYP3A7, by troglitazone in HepG2 cells. | Q40477205 | ||
Regulation of the human CYP2B6 gene by the nuclear pregnane X receptor | Q43705734 | ||
Calcium channel modulators of the dihydropyridine family are human pregnane X receptor activators and inducers of CYP3A, CYP2B, and CYP2C in human hepatocytes | Q43740205 | ||
A pharmacophore for human pregnane X receptor ligands | Q43823795 | ||
CYP3A4 induction by drugs: correlation between a pregnane X receptor reporter gene assay and CYP3A4 expression in human hepatocytes | Q44028568 | ||
The effect of cyclophosphamide with and without dexamethasone on cytochrome P450 3A4 and 2B6 in human hepatocytes | Q44028572 | ||
Pharmacophore modeling and in silico screening for new P450 19 (aromatase) inhibitors | Q44695619 | ||
PXR and the regulation of apoA1 and HDL-cholesterol in rodents | Q44957981 | ||
Correlation of high-throughput pregnane X receptor (PXR) transactivation and binding assays | Q45081522 | ||
Structural disorder in the complex of human pregnane X receptor and the macrolide antibiotic rifampicin | Q45261165 | ||
In silico prediction of pregnane X receptor activators by machine learning approaches. | Q45965749 | ||
Comparative effects of fibrates on drug metabolizing enzymes in human hepatocytes | Q46382825 | ||
Pharmacophore, drug metabolism, and pharmacokinetics models on non-peptide AT1, AT2, and AT1/AT2 angiotensin II receptor antagonists | Q46563183 | ||
Application of validated QSAR models of D1 dopaminergic antagonists for database mining | Q46798122 | ||
A combined approach to drug metabolism and toxicity assessment | Q46871048 | ||
Structural model reveals key interactions in the assembly of the pregnane X receptor/corepressor complex | Q46923329 | ||
AmineDB: large scale docking of amines with CYP2D6 and scoring for druglike properties--towards defining the scope of the chemical defense against foreign amines in humans. | Q51910625 | ||
Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins. | Q52132563 | ||
Insights for Human Ether-a-Go-Go-Related Gene Potassium Channel Inhibition Using Recursive Partitioning and Kohonen and Sammon Mapping Techniques | Q56512832 | ||
Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication | Q56513693 | ||
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models | Q60448876 | ||
A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors | Q77365342 | ||
3D-QSAR studies with the aid of molecular docking for a series of non-steroidal FXR agonists | Q79792137 | ||
Crystal structure of the pregnane X receptor-estradiol complex provides insights into endobiotic recognition | Q79843123 | ||
Identification of potential pharmacological and toxicological targets differentiating structural analogs by a combination of transcriptional profiling and promoter analysis in LS-180 and Caco-2 adenocarcinoma cell lines | Q79923315 | ||
P433 | issue | 7 | |
P921 | main subject | machine learning | Q2539 |
P304 | page(s) | 1457-1467 | |
P577 | publication date | 2008-06-12 | |
P1433 | published in | Chemical Research in Toxicology | Q473530 |
P1476 | title | Machine learning methods and docking for predicting human pregnane X receptor activation | |
P478 | volume | 21 |
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Q37124197 | Induction of P-glycoprotein by antiretroviral drugs in human brain microvessel endothelial cells |
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Q28647980 | Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets |
Q45960608 | PXR ligand classification model with SFED-weighted WHIM and CoMMA descriptors. |
Q37380059 | Polymer-drug interactions in tyrosine-derived triblock copolymer nanospheres: a computational modeling approach |
Q47933969 | Predictive models for identifying the binding activity of structurally diverse chemicals to human pregnane X receptor. |
Q38173202 | Progress in computational toxicology |
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Q35960314 | Screening Ingredients from Herbs against Pregnane X Receptor in the Study of Inductive Herb-Drug Interactions: Combining Pharmacophore and Docking-Based Rank Aggregation. |
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