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Research Article

Challenges and opportunities with modelling and simulation in drug discovery and drug development

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Pages 1295-1310 | Received 14 May 2007, Accepted 25 Jun 2007, Published online: 22 Sep 2008

References

  • Andersen ME. Development of physiologically based pharmacokinetic and physiologically-based pharmacodynamic models for applications in toxicology and risk assessment. Toxicological Letters 1995a; 79(1–3)35–44
  • Andersen ME. Physiologically based pharmacokinetic (PB-PK) models in the study of the disposition and biological effects of xenobiotics and drugs. Toxicological Letters 1995b; 82–83: 341–348
  • Andersen ME, Clewell HJ, Frederick CB. Applying simulation modeling to problems in toxicology and risk assessment — a short perspective. Toxicology and Applied Pharmacology 1995; 133(2)181–187
  • Bangs A. Predictive biosimulation and virtual patients in pharmaceutical R and D. Studies in Health Technology Information 2005; 111: 37–42
  • Brightman FA, Leahy DE, Searle GE, Thomas S. Application of a generic physiologically based pharmacokinetic model to the estimation of xenobiotic levels in human plasma. Drug Metabolism and Disposition 2006a; 34(1)94–101
  • Brightman FA, Leahy DE, Searle GE, Thomas S. Application of a generic physiologically based pharmacokinetic model to the estimation of xenobiotic levels in rat plasma. Drug Metabolism and Disposition 2006b; 34(1)84–93
  • Clewell HJ, Reddy MJ, Lave T, Andersen ME. Physiologically based pharmacokinetic modeling. Preclinical development handbook, S Grad. John Wiley & Sons, Inc., Hoboken, New Jersey 2007
  • Danhof M, de Jongh J, De Lange EC, Della Pasqua O, Ploeger BA, Voskuyl RA. Mechanism-based pharmacokinetic–pharmacodynamic modeling: biophase distribution, receptor theory, and dynamical systems analysis. Annual Review of Pharmacology and Toxicology 2007; 47: 357–400
  • Dressman JB. Comparison of canine and human gastrointestinal physiology. Pharmaceutical Research 1986; 3(3)123–131
  • Gueorguieva I, Nestorov IA, Rowland M. Fuzzy simulation of pharmacokinetic models: Case study of whole body physiologically based model of diazepam. Journal of Pharmacokinetics Pharmacodynamics 2004; 31(3)185–213
  • Gueorguieva I, Aarons L, Rowland M. Diazepam pharmacokinetics from preclinical to phase I using a Bayesian population physiologically based pharmacokinetic model with informative prior distributions in WinBUGS. Journal of Pharmacokinetics Pharmacodynamics 2006a; 33(5)571–594
  • Gueorguieva I, Nestorov IA, Rowland M. Reducing whole body physiologically based pharmacokinetic models using global sensitivity analysis: diazepam case study. Journal of Pharmacokinetics Pharmacodynamics 2006b; 33(1)1–27
  • Houston JB. Relevance of in vitro kinetic parameters to in vivo metabolism of xenobiotics. Toxicology In Vitro 1994a; 8(4)507–512
  • Houston JB. Utility of in vitro drug metabolism data in predicting in vivo metabolic clearance. Biochemical Pharmacology 1994b; 47(9)1469–1479
  • Houston JB, Carlile DJ. Prediction of hepatic clearance from microsomes, hepatocytes, and liver slices. Drug Metabolism Reviews 1997; 29(4)891–922
  • Howgate EM, Rowland YK, Proctor NJ, Tucker GT, Rostami HA. Prediction of in vivo drug clearance from in vitro data I: Impact of inter-individual variability. Xenobiotica 2006; 36(6)473–497
  • Inoue S, Howgate EM, Rowland YK, Shimada T, Yamazaki H, Tucker GT, Rostami HA. Prediction of in vivo drug clearance from in vitro data. II: Potential inter-ethnic differences. Xenobiotica 2006; 36(6)499–513
  • Ito K, Iwatsubo T, Kanamitsu S, Nakajima Y, Sugiyama Y. Quantitative prediction of in vivo drug clearance and drug interactions from in vitro data on metabolism, together with binding and transport. Annual Review of Pharmacology and Toxicology 1998a; 38: 461–599
  • Ito K, Iwatsubo T, Kanamitsu S, Ueda K, Suzuki H, Sugiyama Y. Prediction of pharmacokinetic alterations caused by drug–drug interactions: Metabolic interaction in the liver. Pharmacological Reviews 1998b; 50(3)387–412
  • Jones HM, Pantze M, Rakhit A, Lavé T, Jorga K, Charoin JE. Prediction of drug–drug interactions and their associated variability in human populations: application to erlotinib and its coadministration with ketoconazole and rifampicin. Paper presented at the PAGE 16th Conference 2005. Pamplona, Spain 2005, 17 June 2005
  • Jones HM, Parrott N, Ohlenbusch G, Lavé T. Predicting pharmacokinetic food effects using biorelevant solubility media and physiologically based modelling. Clinical Pharmacokinetics 2006a; 45(12)1213–1226
  • Jones HM, Parrott N, Jorga K, Lavé T. A novel strategy for physiologically based predictions of human pharmacokinetics. Clinical Pharmacokinetics 2006b; 45(5)511–542
  • Kansal AR, Trimmer J. Application of predictive biosimulation within pharmaceutical clinical development: Examples of significance for translational medicine and clinical trial design. Systems Biology-Stevenage 2005; 152(4)214–220
  • Kato M, Tachibana T, Ito K, Sugiyama Y. Evaluation of methods for predicting drug–drug interactions by Monte Carlo simulation. Drug Metabolism and Pharmacokinetics 2003; 18(2)121–127
  • Leahy DE. Drug discovery information integration: virtual humans for pharmacokinetics. Drug Discovery Today: Biosilico 2004; 2: 78–84
  • Luepfert C, Reichel A. Development and application of physiologically based pharmacokinetic-modeling tools to support drug discovery. Chemistry and Biodiversity 2005; 2(2)1462–1486
  • Mager DE, Wyska E, Jusko WJ. Diversity of mechanism-based pharmacodynamic models. Drug Metabolism and Disposition 2003; 31(5)510–518
  • Meibohm B, Läer S, Panetta JC, Barrett JS. Population pharmacokinetic studies in pediatrics: Issues in design and analysis. AAPS Journal 2005; 7(2)E475–E487
  • Michelson S. Assessing the impact of predictive biosimulation on drug discovery and development. Journal of Bioinformatics and Computational Biology 2003; 1(1)169–177
  • Michelson S. The impact of systems biology and biosimulation on drug discovery and development. Molecular Biosystems 2006; 2(6–7)288–291
  • Nestorov I. Modelling and simulation of variability and uncertainty in toxicokinetics and pharmacokinetics. Toxicological Letters 2001; 120(1–3)411–420
  • Nestorov I. Whole body pharmacokinetic models. Clinical Pharmacokinetics 2003; 42(10)883–908
  • Nestorov I. Whole-body physiologically based pharmacokinetic models. Expert Opinions in Drug Metabolism and Toxicology 2007; 3(2)235–249
  • Nestorov IA, Aarons LJ, Arundel PA, Rowland M. Lumping of whole-body physiologically based pharmacokinetic models. Journal of Pharmacokinetics and Biopharmaceutics 1998; 26(1)21–46
  • Parrott N, Jones H, Paquereau N, Lavé T. Application of full physiological models for pharmaceutical drug candidate selection and extrapolation of pharmacokinetics to man. Basic and Clinical Pharmacology and Toxicology 2005a; 96: 193–199
  • Parrott N, Paquereau N, Coassolo P, Lavé T. An evaluation of the utility of physiologically based models of pharmacokinetics in early drug discovery. Journal of Pharmaceutical Sciences 2005b; 94(10)2327–2343
  • Paulson SK, Vaughn MB, Jessen SM, Lawal Y, Gresk CJ, Yan B, Maziasz TJ, Cook CS, Karim A. Pharmacokinetics of celecoxib after oral administration in dogs and humans: effect of food and site of absorption. Journal of Pharmacology and Experimental Therapeutics 2001; 297(2)638–645
  • Proctor NJ, Tucker GT, Rostami HA. Predicting drug clearance from recombinantly expressed CYPs: Intersystem extrapolation factors. Xenobiotica 2004; 34(2)151–178
  • Rostami-Hodjegan A, Tucker G. In silico simulations to assess the in vivo consequences of in vitro metabolic drug–drug interactions. Drug Discovery Today: Technologies 2004; 1(4)441–448
  • Rostami-Hodjegan A, Tucker GT. Simulation and prediction of in vivo drug metabolism in human populations from in vitro data. Nature Reviews in Drug Discovery 2007; 6(2)140–148
  • Rowland M. Physiologic pharmacokinetic models and interanimal species scaling. Pharmacology and Therapeutics 1985; 29(1)49–68
  • Rowland M, Balant L, Peck C. Physiologically based pharmacokinetics in drug development and regulatory science: a workshop report (Georgetown University, Washington, DC, May 29–30, 2002). AAPS PharmSci 2004; 6(1)E6
  • Stokes C. Entelos: Predictive model systems for disease. Interview by Semahat S. Demir. IEEE Eng Med Biol Mag 2005; 24(3)20–23
  • Tucker GT, Houston JB, Huang SM. Optimizing drug development: strategies to assess drug metabolism/transporter interaction potential — towards a consensus. British Journal of Clinical Pharmacology 2001; 52(1)107–117
  • Willmann S, Hoehn K, Edginton A, Sevestre M, Solodenko J, Weiss W, Lippert J, Schmitt W. Development of a physiology-based whole-body population model for assessing the influence of individual variability on the pharmacokinetics of drugs. Journal of Pharmacokinetics and Pharmacodynamics 2007; 34(3)401–429

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