How experimental errors influence drug metabolism and pharmacokinetic QSAR/QSPR models

Journal of Chemical Information and Modeling

Volumn 55, Issue 1, 2015, Pages 125-134

  Wenlock, Mark C ^a   Carlsson, Lars A ^b  

^a ASTRAZENECA   (United Kingdom)

^b ASTRAZENECA R AND D   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

RANDOM ERRORS; SYSTEMATIC ERRORS;

DATA POINTS; DRUG DISCOVERY; DRUG METABOLISMS; EXPERIMENTAL ERRORS; EXPERIMENTAL UNCERTAINTY; PREDICTIVE ABILITIES; TEST SETS; TRAINING SETS;

COMPUTATIONAL CHEMISTRY;

DRUG;

ANIMAL; DRUG DEVELOPMENT; DRUG SCREENING; HUMAN; METABOLISM; METHODOLOGY; PHARMACOKINETICS; PROCEDURES; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

ANIMALS; DRUG DISCOVERY; DRUG EVALUATION, PRECLINICAL; HUMANS; PHARMACEUTICAL PREPARATIONS; PHARMACOKINETICS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RESEARCH DESIGN;

EID: 84921646114     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500535s     Document Type: Article

References (22)

1. Stouch, T. R.; Kenyon, J. R.; Johnson, S. R.; Chen, X. Q.; Doweyko, A.; Li, Y. In silico DMPK/Tox: Why Models Fail J. Comput.-Aided Mol. Des. 2003, 17, 83-92
2. Cronin, M. T. D.; Schultz, T. W. Pitfalls in QSAR THEOCHEM 2003, 62, 39-51
3. Johnson, S. R. The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy) J. Chem. Inf. Model. 2008, 48, 25-26
4. Scior, T.; Medina-Franco, J. L.; Do, Q. T.; Martínez-Mayorga, K.; Yunes Rojas, J. A.; Bernard, P. How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review Curr. Med. Chem. 2009, 16, 4297-4313
5. Miller, J. N.; Miller, J. C. Statistics of repeated measurements. In Statistics and Chemometrics for Analytical Chemistry, fourth ed.; Pearson Education Limited: Harlow, England, 2000; pp 20-41.
6. Wood, D. J.; Buttar, D.; Cumming, J. G.; Davis, A. M.; Norinder, U.; Rodgers, S. L. Automated QSAR with a Hierarchy of Global and Local Models Mol. Inf. 2011, 30, 960-972
7. Stålring, J. C.; Carlsson, L. A.; Almeida, P.; Boyer, S. AZOrange-High Performance Open Source Machine Learning for QSAR Modeling in a Graphical Programming Environment J. Cheminf. 2011, 3-28
8. Obrezanova, O.; Csányi, G.; Gola, J. M. R.; Segall, M. D. Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties J. Chem. Inf. Model. 2007, 47, 1847-1857
9. Temesi, D. G.; Martin, S.; Smith, R.; Jones, C.; Middleton, B. High-Throughput Metabolic Stability Studies in Drug Discovery by Orthogonal Acceleration Time-of-Flight (OATOF) with Analogue-to-Digital Signal Capture (ADC) Rapid Commun. Mass Spectrom. 2010, 24, 1730-1736
10. Fessey, R. E.; Austin, R. P.; Barton, P.; Davis, A. M.; Wenlock, M. C. The Role of Plasma Protein Binding in Drug Discovery. In Pharmacokinetic Profiling in Drug Research: Biological, Physicochemical, and Computational Strategies; Testa, B.; Kamer, S. D.; Wunderli-Allenspach, H.; Folkers, G., Eds.; Wiley-VCH: Weinheim, Germany, 2006; pp 119-141.
11. Wenlock, M. C.; Potter, T.; Barton, P.; Austin, R. P. A Method for Measuring the Lipophilicity of Compounds in Mixtures of 10 J. Biomol. Screen. 2011, 16, 348-355
12. Alelyunas, Y. W.; Liu, R.; Pelosi-Kilby, L.; Shen, C. Application of a Dried-DMSO Rapid Throughput 24-h Equilibrium Solubility in Advancing Discovery Candidates Eur. J. Pharm. Sci. 2009, 7, 172-182
13. Wenlock, M. C.; Austin, R. P.; Potter, T.; Barton, P. A Highly Automated Assay for Determining the Aqueous Equilibrium Solubility of Drug Discovery Compounds J. Assoc. Lab. Autom. 2011, 16, 276284
14. Pipeline Pilot, version 8.5; Accelrys: San Diego, CA, 2011.
15. Strobl, C.; Malley, J.; Tutz, G. An Introduction to Recursive Partitioning: Rationale, Application and Characteristics of Classification and Regression Trees, Bagging and Random Forests Psychol. Methods 2009, 14, 32-348
16. Bruneau, P. Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets J. Chem. Inf. Comput. Sci. 2001, 41, 1605-1616
17. Dragon, version 6.0.26; Talete srl: Milano, Italy, 2013.
18. Wan, H.; Rehngren, M. High-Throughput Screening of Protein Binding by Equilibrium Dialysis Combined with Liquid Chromatography and Mass Spectrometry J. Chromatogr. A 2006, 1102, 125-134
19. Berezhkovskiy, L. M. Consideration of the Linear Concentration Increase of the Unbound Drug Fraction in Plasma J. Pharm. Sci. 2009, 98, 383-393
20. Valkó, K. Application of High-Performance Liquid Chromatography Based Measurements of Lipophilicity to Model Biological Distributions J. Chromatogr. A 2004, 1037, 299-310
21. oct: A Tool for Lipophilicty Determination in Drug Discovery. 2. Basic and Neutral Compounds J. Med. Chem. 2001, 44, 2490-2497
22. Li, A.; Yalkowsky, S. H. Predicting Cosolvency. 2. Correlation with Solvent Physicochemical Properties Ind. Eng. Chem. Res. 1998, 37, 4476-4480