An improved and updated version of the compact procedure for the evaluation of P450-mediated chemical activation.

[1]  D. Lewis,et al.  Molecular modelling and quantitative structure-activity relationship studies on the interaction of omeprazole with cytochrome P450 isozymes. , 1998, Toxicology.

[2]  D. Lewis,et al.  Molecular modelling of mammalian CYP2B isoforms and their interaction with substrates, inhibitors and redox partners. , 1997, Xenobiotica; the fate of foreign compounds in biological systems.

[3]  D. Lewis,et al.  Molecular modelling of CYP2E1 enzymes from rat, mouse and man: an explanation for species differences in butadiene metabolism and potential carcinogenicity, and rationalization of CYP2E substrate specificity. , 1997, Toxicology.

[4]  D. Lewis,et al.  Quantitative structure-activity relationship (QSAR) analysis for a series of rodent peroxisome proliferators : Interaction with the mouse liver peroxisome proliferator-activated receptor α (mPPARα) , 1997 .

[5]  D. Lewis,et al.  A validation study of the COMPACT and HazardExpert techniques with 40 chemicals. , 1996, Mutation research.

[6]  D. Lewis,et al.  Molecular modelling of CYP1A subfamily members based on an alignment with CYP102: rationalization of CYP1A substrate specificity in terms of active site amino acid residues. , 1996, Xenobiotica; the fate of foreign compounds in biological systems.

[7]  D. Lewis,et al.  The metabolism of tamoxifen by human cytochromes P450 is rationalized by molecular modelling of the enzyme-substrate interactions: potential importance to its proposed anti-carcinogenic/carcinogenic actions. , 1996, Carcinogenesis.

[8]  D. Lewis,et al.  Molecular orbital-generated QSARs in a homologous series of alkoxyresorufins and studies of their interactive docking with P450s. , 1995, Xenobiotica; the fate of foreign compounds in biological systems.

[9]  D. Lewis,et al.  Quantitative structure-activity relationships and COMPACT analysis of a series of food mutagens. , 1995, Food additives and contaminants.

[10]  C. Ioannides,et al.  A quantitative structure-activity relationship study on a series of 10 para-substituted toluenes binding to cytochrome P4502B4 (CYP2B4), and their hydroxylation rates. , 1995, Biochemical pharmacology.

[11]  D. Lewis,et al.  Molecular modelling of members of the P4502A subfamily: application to studies of enzyme specificity. , 1995, Xenobiotica; the fate of foreign compounds in biological systems.

[12]  D. Lewis,et al.  The genotoxicity of benzanthracenes: a quantitative structure-activity study. , 1995, Mutation research.

[13]  D. Lewis.  Three-dimensional models of human and other mammalian microsomal P450s constructed from an alignment with P450102 (P450bm3). , 1995, Xenobiotica; the fate of foreign compounds in biological systems.

[14]  D. Lewis,et al.  Computer graphics analysis of the interaction of alkoxy methylenedioxybenzenes with cytochromes P4501. , 1995, Toxicology letters.

[15]  D F Lewis,et al.  A retrospective evaluation of COMPACT predictions of the outcome of NTP rodent carcinogenicity testing. , 1995, Environmental health perspectives.

[16]  D. Lewis,et al.  Molecular modelling of the human estrogen receptor and ligand interactions based on site-directed mutagenesis and amino acid sequence homology , 1995, The Journal of Steroid Biochemistry and Molecular Biology.

[17]  C. Ioannides,et al.  CYP1 induction, binding to the hepatic aromatic hydrocarbon receptor and mutagenicity of a series of 11-alkoxy cyclopenta[a]phenanthren-17-ones: a structure activity relationship. , 1995, Toxicology.

[18]  D. Lewis,et al.  Comparison between rodent carcinogenicity test results of 44 chemicals and a number of predictive systems. , 1994, Regulatory toxicology and pharmacology : RTP.

[19]  S. J. Brown,et al.  A Comparison between COMPACT and Hazardexpert Evaluations for 80 Chemicals Tested by the NTP/NCI Rodent Bioassay , 1994 .

[20]  D. Lewis,et al.  Inhibition of rat hepatic aryl hydrocarbon hydroxylase activity by a series of 7-hydroxy coumarins: QSAR studies. , 1994, Xenobiotica; the fate of foreign compounds in biological systems.

[21]  D. Lewis,et al.  Interaction of a series of nitriles with the alcohol-inducible isoform of P450: computer analysis of structure-activity relationships. , 1994, Xenobiotica; the fate of foreign compounds in biological systems.

[22]  D. Lewis,et al.  Molecular modelling of cytochrome CYP1A1: a putative access channel explains differences in induction potency between the isomers benzo(a)pyrene and benzo(e)pyrene, and 2- and 4-acetylaminofluorene. , 1994, Toxicology letters.

[23]  J. Miners,et al.  Identification of human liver cytochrome P450 isoforms mediating omeprazole metabolism. , 1993, British journal of clinical pharmacology.

[24]  D. Lewis,et al.  The mutagenicity and interactions of 2- and 4-(acetylamino)fluorene with cytochrome P450 and the aromatic hydrocarbon receptor may explain the difference in their carcinogenic potency. , 1993, Chemical research in toxicology.

[25]  D. Lewis,et al.  Validation of a novel molecular orbital approach (COMPACT) for the prospective safety evaluation of chemicals, by comparison with rodent carcinogenicity and Salmonella mutagenicity data evaluated by the U.S. NCI/NTP. , 1993, Mutation research.

[26]  J. Landers,et al.  The Ah receptor and the mechanism of dioxin toxicity. , 1991, The Biochemical journal.

[27]  Yoshihiro Kudo,et al.  Automatic log P estimation based on combined additive modeling methods , 1990, J. Comput. Aided Mol. Des..

[28]  J. Sangster,et al.  Octanol‐Water Partition Coefficients of Simple Organic Compounds , 1989 .

[29]  D. Lewis,et al.  The calculation of molar polarizabilities by the CNDO/2 method: Correlation with the hydrophobic parameter, log P , 1989 .

[30]  P. Lesca,et al.  Binding characteristics of 4-S proteins from rat and mouse liver. High affinity of ellipticines. , 1988, European journal of biochemistry.

[31]  A. Leo,et al.  Hydrophobicity and central nervous system agents: on the principle of minimal hydrophobicity in drug design. , 1987, Journal of pharmaceutical sciences.

[32]  M. Rossi,et al.  Defining the active site of cytochrome P-450: the crystal and molecular structure of an inhibitor, SKF-525A. , 1987, Carcinogenesis.

[33]  J. G. Vinter,et al.  Strategic approaches to drug design. I. An integrated software framework for molecular modelling , 1987, J. Comput. Aided Mol. Des..

[34]  D. Lewis,et al.  Quantitative structure-activity relationships in substrates, inducers, and inhibitors of cytochrome P4501 (CYP1). , 1997, Drug metabolism reviews.

[35]  M H Tarbit,et al.  Molecular modelling of CYP3A4 from an alignment with CYP102: identification of key interactions between putative active site residues and CYP3A-specific chemicals. , 1996, Xenobiotica; the fate of foreign compounds in biological systems.

[36]  D. Lewis,et al.  Cytochromes P450: structure, function and mechanism. , 1996 .

[37]  K. Bogen.  Improved prediction of carcinogenic potencies from mutagenic potencies for chemicals positive in rodents and the ames test , 1995, Environmental and molecular mutagenesis.

[38]  C. Ioannides,et al.  Molecular modeling of enzymes and receptors involved in carcinogenesis: QSARs and compact-3D. , 1994, Drug metabolism reviews.

[39]  S. Roffey.  Structure-Activity Relationships in the Metabolism of a Series of Tertiary Amines by Cytochrome P450. , 1993 .

[40]  C. Ioannides,et al.  Induction of cytochrome P4501 as an indicator of potential chemical carcinogenesis. , 1993, Drug metabolism reviews.

[41]  Raimund Mannhold,et al.  On the Reliability of Calculated Log P-values: Rekker, Hansch/Leo and Suzuki Approach , 1993 .

[42]  D. Lewis,et al.  Interaction of some peroxisome proliferators with the mouse liver peroxisome proliferator-activated receptor (PPAR): a molecular modelling and quantitative structure-activity relationship (QSAR) study. , 1993, Xenobiotica; the fate of foreign compounds in biological systems.

[43]  F. Guengerich,et al.  Human cytochrome P-450 enzymes. , 1992, Life sciences.

[44]  D. F. Lewis.  Quantitative structure-activity relationships in a series of alcohols exhibiting inhibition of cytochrome P-450-mediated aniline hydroxylation. , 1987, Chemico-biological interactions.

[45]  A. Leo,et al.  Substituent constants for correlation analysis in chemistry and biology , 1979 .

[46]  Ian Fleming,et al.  Frontier Orbitals and Organic Chemical Reactions , 1977 .