相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Descriptors of Cytochrome Inhibitors and Useful Machine Learning Based Methods for the Design of Safer Drugs
Tyler C. Beck et al.
PHARMACEUTICALS (2021)
Computational prediction of cytochrome P450 inhibition and induction
Harutoshi Kato
DRUG METABOLISM AND PHARMACOKINETICS (2020)
Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling
Anita Racz et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2020)
SuperCYPsPred-a web server for the prediction of cytochrome activity
Priyanka Banerjee et al.
NUCLEIC ACIDS RESEARCH (2020)
ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches
Zhenxing Wu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Computational methods and tools to predict cytochrome P450 metabolism for drug discovery
Jonathan D. Tyzack et al.
CHEMICAL BIOLOGY & DRUG DESIGN (2019)
DrugBank 5.0: a major update to the DrugBank database for 2018
David S. Wishart et al.
NUCLEIC ACIDS RESEARCH (2018)
Hit Dexter: A Machine-Learning Model for the Prediction of Frequent Hitters
Conrad Stork et al.
CHEMMEDCHEM (2018)
Prediction of Human Cytochrome P450 Inhibition Using a Multitask Deep Autoencoder Neural Network
Xiang Li et al.
MOLECULAR PHARMACEUTICS (2018)
ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database
Jie Dong et al.
JOURNAL OF CHEMINFORMATICS (2018)
Screening of cytochrome P450 3A4 inhibitors via in silico and in vitro approaches
Xiaocong Pang et al.
RSC ADVANCES (2018)
The ChEMBL database in 2017
Anna Gaulton et al.
NUCLEIC ACIDS RESEARCH (2017)
In silico prediction of multiple-category classification model for cytochrome P450 inhibitors and non-inhibitors using machine-learning method
J. H. Lee et al.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH (2017)
SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
Antoine Daina et al.
SCIENTIFIC REPORTS (2017)
Advances in Computational Prediction of Regioselective and Isoform-Specific Drug Metabolism Catalyzed by CYP450s
Vaibhav A. Dixit et al.
CHEMISTRYSELECT (2016)
Cytochrome P450 and Non-Cytochrome P450 Oxidative Metabolism: Contributions to the Pharmacokinetics, Safety, and Efficacy of Xenobiotics
Robert S. Foti et al.
DRUG METABOLISM AND DISPOSITION (2016)
In Silico Prediction of Cytochrome P450-Drug Interaction: QSARs for CYP3A4 and CYP2C9
Serena Nembri et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2016)
Rule-Based Prediction Models of Cytochrome P450 Inhibition
Bo-Han Su et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Predicting drug metabolism: experiment and/or computation?
Johannes Kirchmair et al.
NATURE REVIEWS DRUG DISCOVERY (2015)
An improved large-scale prediction model of CYP1A2 inhibitors by using combined fragment descriptors
Xianchao Pan et al.
RSC ADVANCES (2015)
The role of drug metabolizing enzymes in clearance
Li Di
EXPERT OPINION ON DRUG METABOLISM & TOXICOLOGY (2014)
A Unified Proteochemometric Model for Prediction of Inhibition of Cytochrome P450 Isoforms
Maris Lapins et al.
PLOS ONE (2013)
Reactions and enzymes in the metabolism of drugs and other xenobiotics
Bernard Testa et al.
DRUG DISCOVERY TODAY (2012)
Computational tools and resources for metabolism-related property predictions. I. Overview of publicly available (free and commercial) databases and software
Megan L. Peach et al.
FUTURE MEDICINAL CHEMISTRY (2012)
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms
Johannes Kirchmair et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
PubChem's BioAssay Database
Yanli Wang et al.
NUCLEIC ACIDS RESEARCH (2012)
Predictive Models for Cytochrome P450 Isozymes Based on Quantitative High Throughput Screening Data
Hongmao Sun et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
Feixiong Cheng et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
PaDEL-Descriptor: An Open Source Software to Calculate Molecular Descriptors and Fingerprints
Chun Wei Yap
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries
Henrike Veith et al.
NATURE BIOTECHNOLOGY (2009)
VirtualToxLab - in silico prediction of the endocrine-disrupting potential of drugs and chemicals
Angelo Vedani et al.
CHIMIA (2008)
Generation of in-silico cytochrome P450 1A2, 2C9, 2C19, 2D6, and 3A4 inhibition QSAR models
M. Paul Gleeson et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2007)
Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor
A Vedani et al.
JOURNAL OF MEDICINAL CHEMISTRY (2005)
PASS: prediction of activity spectra for biologically active substances
A Lagunin et al.
BIOINFORMATICS (2000)