In silico resources to assist in the development and evaluation of physiologically-based kinetic models
暂无分享,去创建一个
Gopal Pawar | Judith C. Madden | Mark T. D. Cronin | Yu-Mei Tan | Alicia Paini | Steven D. Webb | J. Madden | M. Cronin | S. Webb | Y. Tan | A. Paini | G. Pawar | Gopal Pawar | S. Webb
[1] Yu-Mei Tan,et al. Challenges Associated With Applying Physiologically Based Pharmacokinetic Modeling for Public Health Decision-Making , 2018, Toxicological sciences : an official journal of the Society of Toxicology.
[2] Eric J Martin,et al. Physiologically Based Pharmacokinetic Modeling in Lead Optimization. 1. Evaluation and Adaptation of GastroPlus To Predict Bioavailability of Medchem Series. , 2018, Molecular pharmaceutics.
[3] Ovanes G Mekenyan,et al. The OECD QSAR Toolbox Starts Its Second Decade. , 2018, Methods in molecular biology.
[4] Andrew P. Worth,et al. EURL ECVAM strategy for achieving 3Rs impact in the assessment of toxicokinetics and systemic toxicity , 2015 .
[5] Andreas A Linninger,et al. Interspecies scaling in pharmacokinetics: a novel whole-body physiologically based modeling framework to discover drug biodistribution mechanisms in vivo. , 2012, Journal of pharmaceutical sciences.
[6] A Nordmark,et al. Physiologically Based Models in Regulatory Submissions: Output From the ABPI/MHRA Forum on Physiologically Based Modeling and Simulation , 2015, CPT: pharmacometrics & systems pharmacology.
[7] Umair Aslam,et al. Meta-Analysis of the Turnover of Intestinal Epithelia in Preclinical Animal Species and Humans , 2014, Drug Metabolism and Disposition.
[8] Kristoffer Andersson,et al. Maxsim2 - Real-time interactive simulations for computer-assisted teaching of pharmacokinetics and pharmacodynamics , 2014, Comput. Methods Programs Biomed..
[9] David S. Wishart,et al. DrugBank 5.0: a major update to the DrugBank database for 2018 , 2017, Nucleic Acids Res..
[10] Hugh A. Barton,et al. Data for Physiologically Based Pharmacokinetic Modeling in Neonatal Animals: Physiological Parameters in Mice and Sprague-Dawley Rats , 2004 .
[11] Nina Jeliazkova,et al. Toxmatch--a chemical classification and activity prediction tool based on similarity measures. , 2008, Regulatory toxicology and pharmacology : RTP.
[12] Jie Li,et al. admetSAR 2.0: web‐service for prediction and optimization of chemical ADMET properties , 2018, Bioinform..
[13] Douglas E. V. Pires,et al. pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures , 2015, Journal of medicinal chemistry.
[14] L. Lamon,et al. Physiologically based mathematical models of nanomaterials for regulatory toxicology: A review , 2019, Computational toxicology.
[15] P. Carrupt,et al. Molecular fields in quantitative structure–permeation relationships: the VolSurf approach , 2000 .
[16] Amin Rostami-Hodjegan,et al. Changes in liver volume from birth to adulthood: A meta‐analysis , 2005, Liver transplantation : official publication of the American Association for the Study of Liver Diseases and the International Liver Transplantation Society.
[17] Samiul Hasan,et al. ADME SARfari: comparative genomics of drug metabolizing systems , 2015, Bioinform..
[18] K Rowland-Yeo,et al. Basic Concepts in Physiologically Based Pharmacokinetic Modeling in Drug Discovery and Development , 2013, CPT: pharmacometrics & systems pharmacology.
[19] K R Przybylak,et al. Characterisation of data resources for in silico modelling: benchmark datasets for ADME properties , 2018, Expert opinion on drug metabolism & toxicology.
[20] Olivier Michielin,et al. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules , 2017, Scientific Reports.
[21] Daniel T. Chang,et al. Developing a Physiologically-Based Pharmacokinetic Model Knowledgebase in Support of Provisional Model Construction , 2016, PLoS Comput. Biol..
[22] Ruifeng Liu,et al. vNN Web Server for ADMET Predictions , 2017, Front. Pharmacol..
[23] Isabelle Ragueneau-Majlessi,et al. A useful tool for drug interaction evaluation: The University of Washington Metabolism and Transport Drug Interaction Database , 2010, Human Genomics.
[24] Antony J. Williams,et al. The CompTox Chemistry Dashboard: a community data resource for environmental chemistry , 2017, Journal of Cheminformatics.
[25] E Benfenati,et al. ToxRead: A tool to assist in read across and its use to assess mutagenicity of chemicals£ , 2014, SAR and QSAR in environmental research.
[26] Bas J Blaauboer,et al. Evaluation of research activities and research needs to increase the impact and applicability of alternative testing strategies in risk assessment practice. , 2011, Regulatory toxicology and pharmacology : RTP.
[27] C Cobelli,et al. SAAM II: Simulation, Analysis, and Modeling Software for tracer and pharmacokinetic studies. , 1998, Metabolism: clinical and experimental.
[28] Jochem Louisse,et al. Use of Physiologically Based Kinetic Modeling-Based Reverse Dosimetry to Predict in Vivo Toxicity from in Vitro Data. , 2017, Chemical research in toxicology.
[29] Karen Blackburn,et al. Structure activity relationship (SAR) toxicological assessments: The role of expert judgment , 2018, Regulatory toxicology and pharmacology : RTP.
[30] Hugh A. Barton,et al. Database for Physiologically Based Pharmacokinetic (PBPK) Modeling: Physiological Data for Healthy and Health-Impaired Elderly , 2009, Journal of toxicology and environmental health. Part B, Critical reviews.
[31] Ke Liu,et al. ADMETNet: The knowledge base of pharmacokinetics and toxicology network. , 2017, Journal of genetics and genomics = Yi chuan xue bao.
[32] F. Williams,et al. EDETOX. Evaluations and predictions of dermal absorption of toxic chemicals , 2004, International archives of occupational and environmental health.
[33] Antony J. Williams,et al. ChemSpider:: An Online Chemical Information Resource , 2010 .
[34] Piet H. Van Der Graaf,et al. A4S: A user-friendly graphical tool for pharmacokinetic and pharmacodynamic (PK/PD) simulation , 2013, Comput. Methods Programs Biomed..
[35] Robert J. Bauer,et al. A survey of population analysis methods and software for complex pharmacokinetic and pharmacodynamic models with examples , 2007, The AAPS Journal.
[36] Ruedi Aebersold,et al. Quantitative ADME Proteomics – CYP and UGT Enzymes in the Beagle Dog Liver and Intestine , 2014, Pharmaceutical Research.
[37] Ian Cousins,et al. Development and application of a generalized physiologically based pharmacokinetic model for multiple environmental contaminants , 2003, Environmental toxicology and chemistry.
[38] Saskia Preissner,et al. The Transformer database: biotransformation of xenobiotics , 2013, Nucleic Acids Res..
[39] Helle Holst,et al. Excipients in Neonatal Medicinal Products: Never Prescribed, Commonly Administered , 2018, Pharmaceutical Medicine.
[40] Bas J Blaauboer,et al. Evaluation of simple in vitro to in vivo extrapolation approaches for environmental compounds. , 2014, Toxicology in vitro : an international journal published in association with BIBRA.
[41] Alexander Tropsha,et al. Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research , 2010, J. Chem. Inf. Model..
[42] M Jamei,et al. Development of a Multicompartment Permeability-Limited Lung PBPK Model and Its Application in Predicting Pulmonary Pharmacokinetics of Antituberculosis Drugs , 2015, CPT: pharmacometrics & systems pharmacology.
[43] Jie Shen,et al. admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties , 2012, J. Chem. Inf. Model..
[44] R J Keizer,et al. Modeling and Simulation Workbench for NONMEM: Tutorial on Pirana, PsN, and Xpose , 2013, CPT: pharmacometrics & systems pharmacology.
[45] Masoud Jamei,et al. Fetal Physiologically Based Pharmacokinetic Models: Systems Information on the Growth and Composition of Fetal Organs , 2018, Clinical Pharmacokinetics.
[46] L Li,et al. Organ Impairment—Drug–Drug Interaction Database: A Tool for Evaluating the Impact of Renal or Hepatic Impairment and Pharmacologic Inhibition on the Systemic Exposure of Drugs , 2015, CPT: pharmacometrics & systems pharmacology.
[47] Santiago Vilar,et al. Medicinal chemistry and the molecular operating environment (MOE): application of QSAR and molecular docking to drug discovery. , 2008, Current topics in medicinal chemistry.
[48] Kostas Kostarelos,et al. Physiologically based pharmacokinetic modeling of nanoparticles. , 2010, ACS nano.
[49] Jianghong Fan,et al. Physiologically Based Pharmacokinetic Modeling of Nanoparticles. , 2019, Journal of pharmaceutical sciences.
[50] Yiqun Cao,et al. ChemMine tools: an online service for analyzing and clustering small molecules , 2011, Nucleic Acids Res..
[51] George Loizou,et al. Development of good modelling practice for physiologically based pharmacokinetic models for use in risk assessment: the first steps. , 2008, Regulatory toxicology and pharmacology : RTP.
[52] Xin Chen,et al. ADME-AP: a database of ADME associated proteins , 2002, Bioinform..
[53] A Rostami-Hodjegan,et al. Physiologically Based Pharmacokinetics Is Impacting Drug Development and Regulatory Decision Making , 2015, CPT: pharmacometrics & systems pharmacology.
[54] Sabina Podlewska,et al. MetStabOn—Online Platform for Metabolic Stability Predictions , 2018, International journal of molecular sciences.
[55] Michael R Berthold,et al. KNIME for reproducible cross-domain analysis of life science data. , 2017, Journal of biotechnology.
[56] A Worth,et al. Next generation physiologically based kinetic (NG-PBK) models in support of regulatory decision making , 2019, Computational toxicology.
[57] Johann Gasteiger,et al. New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling , 2015, J. Chem. Inf. Model..
[58] T W Schultz,et al. A strategy for structuring and reporting a read-across prediction of toxicity. , 2015, Regulatory toxicology and pharmacology : RTP.
[59] Marco Andrello,et al. MetaPopGen: an r package to simulate population genetics in large size metapopulations , 2015, Molecular ecology resources.
[60] Judith C. Madden,et al. In silico prediction of skin metabolism and its implication in toxicity assessment , 2017 .
[61] Nicolas Le Novère,et al. BioModels Database: a repository of mathematical models of biological processes. , 2013, Methods in molecular biology.
[62] Tingjun Hou,et al. ADME evaluation in drug discovery , 2002, Journal of molecular modeling.
[63] Amin Rostami-Hodjegan,et al. Anatomical, Physiological and Metabolic Changes with Gestational Age during Normal Pregnancy , 2012, Clinical Pharmacokinetics.
[64] Alicia Paini,et al. Finding synergies for 3Rs – Toxicokinetics and read‐across: Report from an EPAA partners' Forum , 2018, Regulatory toxicology and pharmacology : RTP.
[65] Paul S Price,et al. Modeling Interindividual Variation in Physiological Factors Used in PBPK Models of Humans , 2003, Critical reviews in toxicology.
[66] S. Polak,et al. Physiologically based pharmacokinetic modelling to guide drug delivery in older people , 2018, Advanced drug delivery reviews.
[67] S D Dimitrov,et al. QSAR Toolbox – workflow and major functionalities* , 2016, SAR and QSAR in environmental research.
[68] Shiew-Mei Huang,et al. Application of Physiologically Based Pharmacokinetic (PBPK) Modeling to Support Dose Selection: Report of an FDA Public Workshop on PBPK , 2015, CPT: pharmacometrics & systems pharmacology.
[69] M. Delp,et al. Physiological Parameter Values for Physiologically Based Pharmacokinetic Models , 1997, Toxicology and industrial health.
[70] Henri Xhaard,et al. IDAAPM: integrated database of ADMET and adverse effects of predictive modeling based on FDA approved drug data , 2016, Journal of Cheminformatics.
[71] L Zhang,et al. Applications of Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation During Regulatory Review , 2011, Clinical pharmacology and therapeutics.
[72] K. Giacomini,et al. The UCSF‐FDA TransPortal: A Public Drug Transporter Database , 2012, Clinical pharmacology and therapeutics.
[73] Igor V. Tetko,et al. Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information , 2011, J. Comput. Aided Mol. Des..
[74] Gang Fu,et al. PubChem Substance and Compound databases , 2015, Nucleic Acids Res..
[75] Andrew Worth,et al. Investigating the state of physiologically based kinetic modelling practices and challenges associated with gaining regulatory acceptance of model applications , 2017, Regulatory toxicology and pharmacology : RTP.
[76] Glenn J. Myatt,et al. LeadScope: Software for Exploring Large Sets of Screening Data , 2000, J. Chem. Inf. Comput. Sci..
[77] K. Bischoff,et al. Methotrexate pharmacokinetics. , 1971, Journal of pharmaceutical sciences.
[78] Lu Gaohua,et al. Development of a permeability-limited model of the human brain and cerebrospinal fluid (CSF) to integrate known physiological and biological knowledge: Estimating time varying CSF drug concentrations and their variability using in vitro data. , 2016, Drug metabolism and pharmacokinetics.
[79] Iraj Hosseini,et al. gPKPDSim: a SimBiology®-based GUI application for PKPD modeling in drug development , 2018, Journal of Pharmacokinetics and Pharmacodynamics.
[80] Andreas Bender,et al. Metrabase: a cheminformatics and bioinformatics database for small molecule transporter data analysis and (Q)SAR modeling , 2015, Journal of Cheminformatics.
[81] Sebastian Polak,et al. A four-compartment PBPK heart model accounting for cardiac metabolism - model development and application , 2017, Scientific reports.
[82] Sebastian Polak,et al. Prediction of concentration-time profile and its inter-individual variability following the dermal drug absorption. , 2012, Journal of pharmaceutical sciences.
[83] Alicia Paini,et al. In vitro to in vivo extrapolation for high throughput prioritization and decision making. , 2018, Toxicology in vitro : an international journal published in association with BIBRA.
[84] Corie A Ellison,et al. Structural and functional pharmacokinetic analogs for physiologically based pharmacokinetic (PBPK) model evaluation , 2018, Regulatory toxicology and pharmacology : RTP.
[85] L. Görlitz,et al. Development of Physiologically Based Organ Models to Evaluate the Pharmacokinetics of Drugs in the Testes and the Thyroid Gland , 2017, CPT: pharmacometrics & systems pharmacology.
[86] E. Niclas Jonsson,et al. Perl-speaks-NONMEM (PsN) - a Perl module for NONMEM related programming , 2004, Comput. Methods Programs Biomed..
[87] Amin Rostami-Hodjegan,et al. Fetal Physiologically-Based Pharmacokinetic Models: Systems Information on Fetal Biometry and Gross Composition , 2018, Clinical Pharmacokinetics.
[88] Tingting Fu,et al. Therapeutic target database update 2018: enriched resource for facilitating bench-to-clinic research of targeted therapeutics , 2017, Nucleic Acids Res..
[89] Y Sakuratani,et al. Hazard Evaluation Support System (HESS) for predicting repeated dose toxicity using toxicological categories , 2013, SAR and QSAR in environmental research.
[90] Dong-Sheng Cao,et al. ADMETlab: a platform for systematic ADMET evaluation based on a comprehensively collected ADMET database , 2018, Journal of Cheminformatics.
[91] Antje Chang,et al. BRENDA in 2019: a European ELIXIR core data resource , 2018, Nucleic Acids Res..
[92] François Bouzom,et al. Physiologically Based Pharmacokinetic Modelling of Drug Penetration Across the Blood–Brain Barrier—Towards a Mechanistic IVIVE-Based Approach , 2013, The AAPS Journal.
[93] Sebastian Polak,et al. Plasma vs heart tissue concentration in humans - literature data analysis of drugs distribution. , 2015, Biopharmaceutics & drug disposition.
[94] N. Ozawa,et al. Transporter Database, TP-Search: A Web-Accessible Comprehensive Database for Research in Pharmacokinetics of Drugs , 2004, Pharmaceutical Research.
[95] Anne Hersey,et al. A large-scale dataset of in vivo pharmacology assay results , 2018, Scientific Data.
[96] Stefan Kramer,et al. CheS-Mapper 2.0 for visual validation of (Q)SAR models , 2014, Journal of Cheminformatics.
[97] Hannah M Jones,et al. Predicting pharmacokinetic profiles using in silico derived parameters. , 2013, Molecular pharmaceutics.
[98] A. Krause,et al. Visualization and Communication of Pharmacometric Models With Berkeley Madonna , 2014, CPT: pharmacometrics & systems pharmacology.
[99] R. Badhan,et al. Development of a Region-Specific Physiologically Based Pharmacokinetic Brain Model to Assess Hippocampus and Frontal Cortex Pharmacokinetics , 2018, Pharmaceutics.