Transcription of 構造活性相関（（Q SAR ）による遺伝毒性の予測
1 q sar 1. (Quantitative) Structure Activity Relationship; (Q) SAR in silico SAR 1 SAR SAR 2. (Q)SAR (Q)SAR 1930 NMR 1940 Schmidt Pullman (1,2) Bay 1970 James & Elizabeth Miller DNA (3)
2 Ames (4) in vitro 1 Millers DNA 1 DNA DNA Miller Miller Ashby Tennant Structural Alert; SA SAR (5) SA DNA SA Ashby National Toxicology Program 222 18 SA Fig.
3 1 Ashby s polycarcinogen 18 SA (5) Toxnet Gold/ Zeiger Carcinogenic Potency Database Instituto Superiore di Santa ISSCA 698 878 Ashby SAR 65% 78% (6) DNA Miller SAR SAR Fig. 1 2 3. SAR Ashby Tennant (Q)SAR (Q)SAR 1 2 (Q)SAR ICH-M7 (Q)SAR (Q)SAR (Q)SAR DEREK DEREK Deductive estimation of risk from existing knowledge SAR DEREK DEREK DEREK v.
4 12 89 DEREK toxicophore toxicophore DEREK DEREK DEREK DEREK DEREK DEREK for Windows (DfW) DEREK Nexus nothing to report DEREK DEREK Nexus 3 nothing to report negative To x Tre e ToxTree Java ToxTree Joint Research Center Ideaconsult (7) ToxTree Benigni-Bossa (8) DEREK OECD (Q)
5 SAR Toolbox OECD 2008 DNA Benigni-Bossa OASIS DNA (8,9) OECD Toolbox a ISSSTY 7,367 b EXCHEM 252 c OASIS Genotox 7,500 d) CPDP 1,530 OECD Toolbox 166,000 E PA QSAR MCASE MultiCASE/MC4PC MCASE MultiCASE/MC4PC Multiple computer aided structure evaluation 1996 MultiCASE (Q)SAR (10)
6 MCASE KLN SMILES MCASE biophores biophobes biophores QSAR / 4 5864 A2H FDA/CDER Computational Toxicology MCASE biophores biophobes MCASE biophores / biophobes / 3 MCASE Biophores biophore biophore MultiCASE MCASE CASE Ultra Windows OS LSMA LSMA (Leadscope Model Applier FDA q sar 3575 QSAR Leadscope QSAR Leadscope Predictive Data Miner LPDM MCASE Leadscope aLogP)
7 Lipinski 8 2 LSMA SciQSAR MDL-QSAR 5 LSMA FDA SciQSAR QSAR (11) 240 electrotopological E-state connectivity 6 E-state SciQSAR OASIS/TIMES Mekenyan (Q)SAR (7) OASIS/TIMES (Q)SAR DNA Mechanism-based common reactivity pattern; COREPA) C O R E PA 3D OASIS/TIMES Tissue Metabolite Simulator.
8 TIMES S9 OASIS/TIMES 4. 1 Schmit, O.: Physik Chem B42, 83 (1939) 2 Pullman, A. and Pullman, B.: Rev Sci 3, 117 (1946) 3 Miller, and Miller, : Cancer 47, 2327-2345 (1981) 4 Ames, , Cancer 53, 2030-2040 (1984) 5 Ashby, J. and Tennant, : Mutat Res 204, 17-115 (1988) 6 Benigni, R. and Bossa , C: Mutat Res, 659, 248-261 (2008) 6 7 Lahl U & Gundert-Remy: The use of (Q)SAR methods in the context of 1297 REACH.
9 To xicol. Mech. Methods 18, 149 158 (2008) 8 Benigni R & Bossa C: Structure alerts for carcinogenicity, and the Salmonella assay system: a novel insight through the chemical relational databases technology. Mutat. Res. 659, 248 261 (2008) 9 Serafimova R et al: Identification of the Structural Requirements for Mutagenicity, by Incorporating Molecular Flexibility and Metabolic Activation of Chemicals. II. General Ames Mutagenicity Model. Chemical Research in Toxicology 20, 662-676 (2007) 10 Klopman G: MULTICASE. 1. A hierarchical computer automated structure 1287 evaluation program. Quant. Struct. Act. Relat. 11, 176 184 (1992) 11 Contrera JF et al: In silico screening of chemicals for bacterial mutagenicity using electrotopological E-state indices and MDL QSAR software.
10 Regul. Toxicol. Pharmacol. 43, 313 323 (2005) 7
