Tools for evidence-based toxicology: Computational-based strategies as a viable modality for decision support in chemical safety evaluation and risk assessment

Human and Experimental Toxicology

Volumn 27, Issue 10, 2008, Pages 757-760

  Valerio Jr , L G ^a  

^a CENTER FOR DRUG EVALUATION AND RESEARCH   (United States)

Author keywords

Causation; Chemical risk assessment; Computational toxicology; Evidence based toxicology; In silico toxicology; Safety evaluation

Indexed keywords

BIOSAFETY; CARCINOGENICITY; CHRONIC TOXICITY; COMPUTER PROGRAM; COST EFFECTIVENESS ANALYSIS; DRUG INDUSTRY; EVIDENCE BASED MEDICINE; FOOD AND DRUG ADMINISTRATION; MEDICAL INFORMATICS; MEDICAL PRACTICE; NOTE; PRIORITY JOURNAL; RISK ASSESSMENT; STRUCTURE ACTIVITY RELATION; TOXICOLOGY;

COMPUTATIONAL BIOLOGY; DECISION SUPPORT TECHNIQUES; EVIDENCE-BASED PRACTICE; HUMANS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RISK ASSESSMENT; TOXICOLOGY; XENOBIOTICS;

EID: 57649101402     PISSN: 09603271     EISSN: None     Source Type: Journal    
DOI: 10.1177/0960327108097689     Document Type: Note

References (19)

1. Guzelian PS. Victoroff MS. Halmes NC. James RC. Guzelian CP.. Evidence-based toxicology: a comprehensive framework for causation. Hum Exp Toxicol 2005 ; 24: 161-201.
2. Benz RD.. Toxicological and clinical computational analysis and the US FDA/CDER. Expert Opin Drug Metab Toxicol 2007 ; 3: 109-124.
3. Kapetanovic IM.. Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chem Biol Interact 2008 ; 30: 165-176.
4. Yang C. Hasselgren CH. Boyer S. Arvidson K. Aveston S. Dierkes P.. Understanding genetic toxicity through data mining: the process of building knowledge by integrating multiple genetic toxicity databases. Toxicol Mech Methods 2008 ; 18: 277-295.
5. Contrera JF. Matthews E. Kruhlak N. Benz RD.. In silico screening of chemicals for genetic toxicity using MDL-QSAR, nonparametric discriminant analysis, E-State, connectivity, and molecular property descriptors. Toxicol Mech Methods 2008 ; 18: 207-216.
6. Matthews EJ. Kruhlak NL. Benz RD. Contrera JF. Marchant CA. Yang C.. Combined use of MC4PC, MDL-QSAR, BioePisteme, Leadscope PDM, and Derek for Windows software to achieve high-performance, high-confidence, mode of action-based predictions of chemical carcinogenesis in rodents. Toxicol Mech Methods 2008 ; 18: 189-206.
7. Matthews EJ. Contrera JF.. A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE QSAR-ES software. Regul Toxicol Pharmacol 1998 ; 28: 242-264.
8. Contrera JF. Matthews EJ. Kruhlak NL. Benz RD.. Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose. Regul Toxicol Pharmacol 2004 ; 40: 185-206.
9. Doweyko AM.. QSAR: dead or alive. J Comput Aided Mol Des 2008 ; 22: 81-89.
10. Benigni R. Bossa C.. Predictivity of QSAR. J Chem Inf Model 2008 ; 48: 971-980.
11. 11 Cartwright N.. Nature's capacities and their measurement. Oxford: Clarendon Press ; 1989
12. Valerio LG. Arvidson KB. Chanderbhan RF. Contrera JF.. Prediction of rodent carcinogenic potential of naturally occurring chemicals in the human diet using high-throughput QSAR predictive modeling. Toxicol Appl Pharmacol 2007 ; 222: 1-16.
13. Matthews EJ. Contrera JF.. In silico approaches to explore toxicity end points: issues and concerns for estimating human health effects. Expert Opin Drug Metab Toxicol 2007 ; 3: 125-134.
14. Saiakhov RD. Klopman G.. MultiCASE Expert Systems and the REACH Initiative. Toxicol Mech Methods 2008 ; 18: 159-175.
15. Kumar N. Hendriks BS. James KA. de Graaf D. Lauffenburger DA.. Applying computational modeling to drug discovery and development. Drug Discov Today 2006 ; 11: 806-811.
16. Jain AN.. Virtual screening in lead discovery and optimization. Curr Opin Drug Discov Devel 2004 ; 7: 396-403.
17. Bailey AB. Chanderbhan R. Collazo-Braier N. Cheeseman MA. Twaroski ML.. The use of structure-activity relationship analysis in the food contact notification program. Regul Toxicol Pharmacol 2005 ; 42: 225-235.
18. Valerio LG. Dixit R.. Computational toxicology. Toxicol Mech Methods 2008 ; 18: 97-99.
19. Contrera JF.. Foreword. Toxicol Mech Methods 2008 ; 18: 101-101.