Gilles Klopman
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American chemist
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Gilles Klopmanchemistry Degrees
Chemistry
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#2489
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Computational Chemistry
#12
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#12
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#3
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Organic Chemistry
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#310
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#72
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Chemistry
Gilles Klopman's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry Stanford University
Why Is Gilles Klopman Influential?
(Suggest an Edit or Addition)According to Wikipedia, Gilles Klopman was the Charles F. Mabery Professor of Research in Chemistry, Oncology and Environmental Health Sciences Director of the Laboratory for Decision Support Methodologies at Case Western Reserve University in Cleveland, Ohio, and Adjunct Professor of Environmental and Occupational Health,
Gilles Klopman's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Chemical reactivity and the concept of charge- and frontier-controlled reactions (1968) (1200)
- Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships (2005) (670)
- Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules (1985) (393)
- Chemical reactivity and reaction paths (1974) (300)
- MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program (1992) (299)
- A semiempirical treatment of molecular structures. II. Molecular terms and application to diatomic molecules (1964) (269)
- Computer Automated log P Calculations Based on an Extended Group Contribution Approach (1994) (265)
- Super acids. III. Protonation of alkanes and intermediacy of alkanonium ions, pentacoordinated carbon cations of CH5+ type. Hydrogen exchange, protolytic cleavage, hydrogen abstraction; polycondensation of methane, ethane, 2,2-dimethylpropane and 2,2,3,3-tetramethylbutane in FSO3H-SbF5 (1969) (215)
- Solvations: a semi-empirical procedure for including solvation in quantum mechanical calculations of large molecules (1967) (170)
- Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach (2001) (155)
- Estimation of aqueous solubility of organic molecules by the group contribution approach. Application to the study of biodegradation (1992) (152)
- International Commission for Protection Against Environmental Mutagens and Carcinogens. Approaches to SAR in carcinogenesis and mutagenesis. Prediction of carcinogenicity/mutagenicity using MULTI-CASE. (1994) (148)
- META. 1. A Program for the Evaluation of Metabolic Transformation of Chemicals (1994) (146)
- Polyelectronic perturbation treatment of chemical reactivity (1967) (139)
- Solution structure of residues 1-28 of the amyloid beta-peptide. (1994) (131)
- Quantitative structure-activity relationship of multidrug resistance reversal agents. (1997) (126)
- Ground states of .sigma.-bonded molecules. I. Semiempirical S.C.F. molecular orbital treatment of hydrocarbons (1967) (119)
- A semiempirical treatment of molecular structures. I. Electronegativity and atomic terms (1964) (110)
- ADME evaluation. 2. A computer model for the prediction of intestinal absorption in humans. (2002) (104)
- Structural requirements for the mutagenicity of environmental nitroarenes. (1984) (100)
- The structural basis of the mutagenicity of chemicals in Salmonella typhimurium: the Gene-Tox data base. (1990) (97)
- META. 2. A Dictionary Model of Mammalian Xenobiotic Metabolism (1994) (97)
- The structural basis of the mutagenicity of chemicals in Salmonella typhimurium: the National Toxicology Program Data Base. (1990) (92)
- SOS induction in Escherichia coli and Salmonella mutagenicity: a comparison using 330 compounds. (1994) (90)
- Calculation of partition coefficients by the charge density method (1981) (84)
- Structural basis of carcinogenicity in rodents of genotoxicants and non-genotoxicants. (1990) (84)
- Structure-activity relationships (SARs) among mutagens and carcinogens: a review. (1986) (84)
- Structure-genotoxic activity relationships of pesticides: comparison of the results from several short-term assays. (1985) (78)
- Relationship between polarographic reduction potential and mutagenicity of nitroarenes. (1984) (78)
- Prediction of environmental carcinogens: a strategy for the mid-1980s. (1984) (77)
- Development, characterization and application of predictive-toxicology models. (1999) (75)
- Simple method of computing the partition coefficient (1985) (75)
- META, 3. A Genetic Algorithm for Metabolic Transform Priorities Optimization (1997) (74)
- A computer automated structure evaluation (CASE) approach to calculation of partition coefficient (1991) (74)
- Prediction of Salmonella mutagenicity. (1996) (73)
- Recent methodologies for the estimation of n-octanol/water partition coefficients and their use in the prediction of membrane transport properties of drugs. (2005) (72)
- Identification of structure-activity relationships for adverse effects of pharmaceuticals in humans: Part B. Use of (Q)SAR systems for early detection of drug-induced hepatobiliary and urinary tract toxicities. (2009) (71)
- Hydrogen bonding in the MINDO/3 approximation [23] (1978) (71)
- Computer automated structure evaluation of quinolone antibacterial agents (1987) (70)
- Optimizing Predictive Performance of CASE Ultra Expert System Models Using the Applicability Domains of Individual Toxicity Alerts (2012) (67)
- A semiempirical treatment of molecular structures. III. Equipotential orbitals for polyatomic systems (1965) (64)
- Use of artificial intelligence in structure-affinity correlations of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) receptor ligands. (1991) (63)
- Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs (2000) (62)
- Studies on the synthesis and structure-activity relationships of 5-(3'-indolal)-2-thiohydantoin derivatives as aldose reductase enzyme inhibitors. (1994) (62)
- Prediction of the carcinogenicity of a second group of organic chemicals undergoing carcinogenicity testing. (1996) (59)
- Computer simulation of physical-chemical properties of organic molecules. 1. Molecular system identification (1981) (58)
- A comprehensive model for reproductive and developmental toxicity hazard identification: II. Construction of QSAR models to predict activities of untested chemicals. (2007) (57)
- Identification of 'genotoxic' and 'non-genotoxic' alerts for cancer in mice: the carcinogenic potency database. (1998) (56)
- Artificial intelligence and Bayesian decision theory in the prediction of chemical carcinogens. (1985) (54)
- A general perturbation treatment of chemical reactivity (1967) (53)
- Supernucleophiles—I : The alpha effect (1970) (53)
- Computer analysis of toxicological data bases: mutagenicity of aromatic amines in Salmonella tester strains. (1985) (52)
- Estimation of the optimal data base size for structure-activity analyses: the Salmonella mutagenicity data base. (1996) (50)
- Structure–specificity relationships for haloalkane dehalogenases (2001) (50)
- Structural relationships between mutagenicity, maximum tolerated dose, and carcinogenicity in rodents (1993) (49)
- Intercellular communication, tumor promotion and non-genotoxic carcinogenesis: relationships based upon structural considerations. (1997) (49)
- Anti-Mycobacterium avium activity of quinolones: in vitro activities (1993) (48)
- Effectiveness of CASE Ultra Expert System in Evaluating Adverse Effects of Drugs (2013) (48)
- Identification of structural features and associated mechanisms of action for carcinogens in rats. (1998) (48)
- Structure–biodegradability study and computer‐automated prediction of aerobic biodegradation of chemicals (1997) (48)
- Significant differences in the structural basis of the induction of sister chromatid exchanges and chromosomal aberrations in chinese hamster ovary cells (1990) (47)
- Electrophilic reactions at single bonds. VII. Hydrogen-deuterium exchange accompanying protolysis (deuterolysis) of the borohydride and aluminum hydride anions with anhydrous strong acids. The intermediacy of pentahydroboron (BH5) and pentahydroaluminum (AlH5) and their structural relationship with (1972) (47)
- Structural basis of the mutagenicity of phenylazoaniline dyes. (1989) (46)
- The structural basis of the carcinogenic and mutagenic potentials of phytoalexins. (1990) (46)
- Evaluation and application of models for the prediction of ready biodegradability in the MITI-I test. (1999) (44)
- Causality in structure—activity studies (1985) (44)
- Prediction of the carcinogenicity in rodents of chemicals currently being tested by the US National Toxicology Program: structure-activity correlations. (1990) (43)
- A bone marrow-derived murine macrophage model for evaluating efficacy of antimycobacterial drugs under relevant physiological conditions (1994) (43)
- Introduction to All-valence electrons S.C.F. calculations of large organic molecules (1970) (43)
- Application of the computer‐automated structure evaluation (CASE) program to the study of structure‐biodegradation relationships of miscellaneous chemicals (1993) (43)
- Structure-activity study and design of multidrug-resistant reversal compounds by a computer automated structure evaluation methodology. (1992) (42)
- Structure-activity relationship study of a diverse set of estrogen receptor ligands (I) using MultiCASE expert system. (2003) (42)
- Electronic effects in aromatic metal carbonyl complexes. II. Infrared and proton magnetic resonance spectra of substituted benzoic methyl ester tricarbonylchromium derivatives (1968) (41)
- A dichotomy in the lipophilicity of natural estrogens, xenoestrogens, and phytoestrogens. (1997) (39)
- Use of the Computer Automated Structure Evaluation program in determining quantitative structure-activity relationships within hallucinogenic phenylalkylamines. (1985) (38)
- Structural basis of the in vivo induction of micronuclei. (1992) (37)
- Structure-activity relations: maximizing the usefulness of mutagenicity and carcinogenicity databases. (1991) (37)
- Chemical structure and genotoxicity: studies of the SOS chromotest. (1996) (37)
- Predicting the crystal structure of organic molecular materials (1996) (37)
- Structural determinants associated with risk of human developmental toxicity. (1997) (36)
- The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA) (1998) (35)
- Toxicity estimation by chemical substructure analysis: the TOX II program. (1995) (34)
- ESP: A Method To Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases (2004) (34)
- Computer‐Automated predictions of aerobic biodegradation of chemicals (1995) (34)
- Multiple Computer‐Automated structure evaluation program study of aquatic toxicity 1: Guppy (1999) (34)
- SOS chromotest and mutagenicity in Salmonella: evidence for mechanistic differences. (1999) (33)
- Synthesis and reactivity of chromium tricarbonyl complexes of substituted benzoic esters (1967) (33)
- Structural alerts to genotoxicity: the interaction of human and artificial intelligence. (1990) (32)
- Identification of a 2-D geometric descriptor associated with non-genotoxic carcinogens and some estrogens and antiestrogens. (1996) (30)
- Testing by artificial intelligence: computational alternatives to the determination of mutagenicity. (1992) (30)
- Diversity analysis of 14 156 molecules tested by the National Cancer Institute for anti-HIV activity using the quantitative structure-activity relational expert system MCASE. (1999) (30)
- Relationship between carcinogenicity in rodents and the induction of sister chromatid exchanges and chromosomal aberrations in Chinese hamster ovary cells. (1990) (29)
- Learning rules to predict rodent carcinogenicity of non-genotoxic chemicals. (1995) (29)
- MultiCASE Expert Systems and the REACH Initiative (2008) (29)
- Computer-automated structure evaluation of flavonoids and other structurally related compounds as glyoxalase I enzyme inhibitors. (1988) (28)
- Screening of high production volume chemicals for estrogen receptor binding activity (II) by the MultiCASE expert system. (2003) (28)
- Dichotomous relationship between DNA reactivity and the induction of sister chromatid exchanges in vivo and in vitro. (1997) (28)
- Development of Methods to Ascertain the Predictivity and Consistency of SAR Models: Application to the U.S. National Toxicology Program Rodent Carcinogenicity Bioassays (1997) (28)
- Structural basis of antimutagenicity of chemicals towards 4-nitroquinoline 1-oxide in Salmonella typhimurium. (1994) (27)
- Quantum mechanical approach to the classical nonclassical problem in norbornyl cation (1969) (27)
- Induction of forward mutations at the thymidine kinase locus of mouse lymphoma cells: evidence for electrophilic and non-electrophilic mechanisms. (1998) (27)
- In-Silico Screening of High Production Volume Chemicals for Mutagenicity using the mcase QSAR Expert System (2003) (27)
- Evidence that cell toxicity may contribute to the genotoxic response. (1994) (26)
- Structure activity-based predictive toxicology: an efficient and economical method for generating non-congeneric data bases. (1991) (26)
- Predicting toxicity through a computer automated structure evaluation program. (1985) (25)
- META 4. Prediction of the metabolism of polycyclic aromatic hydrocarbons (1999) (25)
- Chemical diversity approach for evaluating mechanistic relatedness among toxicological phenomena. (1999) (25)
- Searching for an Enhanced Predictive Tool for Mutagenicity (2004) (25)
- Structural basis of the induction of unscheduled DNA synthesis in rat hepatocytes. (1994) (25)
- Computer-aided study of the relationship between structure and antituberculosis activity of a series of isoniazid derivatives (1996) (25)
- Application of the multiple computer automated structure evaluation methodology to a quantitative structure–activity relationship study of acidity (1994) (25)
- Anti-Mycobacterium avium activity of quinolones: structure-activity relationship studies (1993) (24)
- A novel approach to the use of graph theory in structure–activity relationship studies. Application to the qualitative evaluation of mutagenicity in a series of nonfused ring aromatic compounds (1988) (24)
- Quantum mechanical treatments of the paraffins (1963) (24)
- Structural determinants of developmental toxicity in hamsters. (1999) (24)
- Multiple computer‐automated structure evaluation study of aquatic toxicity II. Fathead minnow (2000) (24)
- Modeling the mouse lymphoma forward mutational assay: the Gene-Tox program database. (2000) (24)
- 198. Nucleophilic reactivity. Part II. The reaction between substituted thiophenols and benzyl bromides (1962) (24)
- Structural basis of the mutagenicity of 1-amino-2-naphthol-based azo dyes. (1990) (24)
- Multiple Computer Automated Structure Evaluation Methodology as an Alternative to In Vivo Eye Irritation Testing (1993) (23)
- Solvatons. II. Aqueous dissociation of hydrides in the MINDOS approximation (1980) (23)
- Relationship between allergic contact dermatitis and electrophilicity. (1999) (23)
- A new tool for the rapid estimation of charge distribution (1988) (23)
- Quantification of the predictivity of some short-term assays for carcinogenicity in rodents. (1991) (23)
- Vertex indexes of molecular graphs in structure-activity relationships: a study of the convulsant-anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted polycyclic aromatic hydrocarbons (1990) (23)
- An approach for evaluating and increasing the informational content of mutagenicity and clastogenicity data bases. (1993) (22)
- META V. A model of photodegradation for the prediction of photoproducts of chemicals under natural-like conditions. (2001) (22)
- The Development and Characterisation of a Structure-activity Relationship Model of the Draize Eye Irritation Test. (1998) (22)
- Structure-activity and mechanistic relationships: the effect of chemical overlap on structural overlap in data bases of varying size and composition. (1996) (22)
- Electrochemical behavior of cis and trans azobenzenes (1974) (22)
- Structural basis of the mutagenicity of heterocyclic amines formed during the cooking processes (1993) (21)
- Chemical reactivity of protonated aziridine with nucleophilic centers of DNA bases (1980) (21)
- Quantitative structure-agonist activity relationship of capsaicin analogues (1995) (21)
- The role of DNA sequence and structure of the electrophile on the mutagenicity of nitroarenes and arylamine derivatives. (1985) (20)
- New structural concepts for predicting carcinogenicity in rodents: an artificial intelligence approach. (1990) (20)
- An examination of the potential “genotoxic” carcinogenicity of a biopesticide derived from the neem tree (1995) (20)
- A New Group Contribution Approach to the Calculation of LogP (2005) (20)
- New evidence in the mechanism of ozonolysis of olefins (1975) (19)
- The carcinogenicity of diethylstilbestrol: structural evidence for a non-genotoxic mechanism (1996) (19)
- Non-mutagenic carcinogens are primarily hydrophobic. (1990) (19)
- Natural pesticides present in edible plants are predicted to be carcinogenic. (1990) (19)
- Graph Theory and Group Contributions in the Estimation of Boiling Points (1994) (19)
- Structural Determinants of Developmental Toxicity1 (1994) (18)
- Structural basis of the genotoxicity of polycyclic aromatic hydrocarbons. (1992) (18)
- Relationships between Cellular Toxicity, the Maximum Tolerated Dose, Lipophilicity and Electrophilicity (1992) (18)
- N-1-tert-butyl-substituted quinolones: in vitro anti-Mycobacterium avium activities and structure-activity relationship studies (1996) (18)
- MC4PC—An Artificial Intelligence Approach to the Discovery of Quantitative Structure–Toxic Activity Relationships (2005) (18)
- A Structural Analogue Approach to the Prediction of the Octanol-Water Partition Coefficient (2006) (18)
- Structural evidence for a dichotomy in rodent carcinogenesis: involvement of genetic and cellular toxicity. (1993) (18)
- Genetic and quantum chemical basis of the mutagenicity of nitroarenes for adenine-thymine base pairs. (1985) (17)
- Case, the Computer-Automated Structure Evaluation System, as an Alternative To Extensive Animal Testing (1988) (17)
- Structural requirements for anaerobic biodegradation of organic chemicals: A fragment model analysis (1998) (17)
- Structural Analysis of a Group of Phytoestrogens for the Presence of a 2-D Geometric Descriptor Associated with Non-genotoxic Carcinogens and Some Estrogens (1998) (17)
- Onium Ions. 18.' Static Protonated and Exchanging Diprotonated Ambivalent Heteroorganic Systems: Hydroxylamines, Acetone Oxime, and Dimethyl Sulfoxide (1978) (16)
- Antifungal triazole alcohols: A comparative analysis of structure-activity, structure-teratogenicity and structure-therapeutic index relationships using the Multiple Computer-Automated Structure Evaluation (Multi-CASE) methodology (1993) (16)
- Computer Aided Olive Oil-Gas Partition Coefficient Calculations (1997) (16)
- A study of the structural basis of the carcinogenicity of tamoxifen, toremifene and their metabolites. (1996) (16)
- Benchmark Performance of MultiCASE Inc. Software in Ames Mutagenicity Set (2010) (16)
- Computer automated structure evaluation of opiate alkaloids (1986) (15)
- Expert‐system comparison of structural determinants of chemical toxicity to environmental bacteria (1994) (15)
- Computer-automated structure evaluation of gastric antiulcer compounds: study of cytoprotective and antisecretory imidazo[1,2-a]pyridines and -pyrazines. (1990) (15)
- Rapid estimation of charge distribution. II. Heteroatoms (1992) (15)
- Predictions of the lack of genotoxicity and carcinogenicity in rodents of two gasoline additives: methyl- and ethyl-t-butyl ethers (1991) (15)
- Similarities in the Mechanisms of Antibacterial Activity (Microtox™ Assay) and Toxicity to Vertebrates (1993) (15)
- Application of the computer automated structure evaluation methodology to a QSAR study of chemoreception. Aromatic musky odorants (1992) (15)
- Structural requirements for the induction of the SOS repair in bacteria by nitrated polycyclic aromatic hydrocarbons and related chemicals. (1992) (15)
- An artificial intelligence approach to the study of the structural moieties relevant to drug-receptor interactions in aldose reductase inhibitors. (1988) (15)
- Studies on the potential for genotoxic carcinogenicity of fragrances and other chemicals. (1998) (14)
- Onium ions. XVI. Hydrogen-deuterium exchange accompanying the cleavage of ammonium (tetradeuterioammonium) trifluoroacetate by lithium deuteride (hydride) indicating SN2 like nucleophilic displacement at quaternary nitrogen through pentacoordinated ammonium hydride (1975) (14)
- Relationships between electronegativity and genotoxicity. (1995) (14)
- Computer-automated structure evaluation of antileukemic 9-anilinoacridines. (1987) (14)
- Structural basis of the genotoxicity of nitrosatable phenols and derivatives present in smoked food products. (1990) (14)
- A possible tetracoordinated three-center bound configuration of the methane radical cation, CH4± (1971) (14)
- Reaction potential map analysis of chemical reactivity (1982) (14)
- Multiple computer‐automated structure evaluation study of aquatic toxicity. III. Vibrio fischeri (2003) (13)
- Use of the generalized perturbation theory to predict the interaction of purine nucleotides with metal ions. (1973) (13)
- Use of artificial intelligence in structure-activity correlations of anticonvulsant drugs. (1985) (13)
- Quantitative structure-activity relationships of beta-adrenergic agents. Application of the computer automated structure evaluation (CASE) technique of molecular fragment recognition. (1986) (13)
- Evaluating the ability of CASE, an artificial intelligence structure-activity relational system, to predict structural alerts for genotoxicity. (1990) (13)
- The carcinogenic potential of cocaine. (1990) (13)
- In vitro anti-Mycobacterium avium activities of quinolones: predicted active structures and mechanistic considerations (1994) (13)
- Reaction potential map analysis of chemical reactivity—III (1984) (12)
- Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index (1990) (12)
- 1,4-Dioxane: prediction of in vivo clastogenicity. (1992) (12)
- A re-examination of the genotoxicity and carcinogenicity of azathioprine. (1991) (12)
- Computer-assisted evaluation of anaerobic biodegradation products (1998) (12)
- Development of a method to assess the informational content of structure-activity data bases. (1993) (12)
- CASE, the computer-automated structure evaluation method, correctly predicts the low mutagenicity for Salmonella of nitrated cyclopenta-fused polycyclic aromatic hydrocarbons. (1988) (12)
- Selective alkylation of nucleic acids by carcinogens may cause miscoding in DNA. A theoretical study. (1982) (12)
- The potential of organ specific toxicity for predicting rodent carcinogenicity. (1996) (11)
- Risk identification using structural concepts: the potential carcinogenicity of praziquantel. (1995) (11)
- Applications of the case/multicase SAR method to environmental and public health situations. (1999) (11)
- Identification of rodent carcinogens by an expert system. (1990) (11)
- Application of structural concepts to evaluate the potential carcinogenicity of natural products. (1996) (11)
- Data analysis and alternative modelling of MITI-I aerobic biodegradation (2007) (11)
- Structural and mechanistic bases for the induction of mitotic chromosomal loss and duplication ('malsegregation') in the yeast Saccharomyces cerevisiae: relevance to human carcinogenesis and developmental toxicology. (1997) (11)
- Omeprazole: an exploration of its reported genotoxicity. (1991) (11)
- Thalidomide and metabolites: indications of the absence of 'genotoxic' carcinogenic potentials. (1999) (10)
- MCASE study of the multidrug resistance reversal activity of propafenone analogs (2003) (10)
- The structural basis of the genotoxicity of nitroarenofurans and related compounds. (1994) (10)
- Supernucleophiles-II. Orbital interactions and nucleophilicity (1978) (10)
- Antimycobacterial quinolones: a comparative analysis of structure-activity and structure-cytotoxicity relationships. (1996) (10)
- Theoretical study of N-nitrosamines and their presumed proximate carcinogens. (1980) (10)
- 2. Nucleophilic reactivity. Part IV. Competing bimolecular substitution and β-elimination (1964) (10)
- Computer automated structure evaluation of the carcinogenicity of N-nitrosothiazolidine and N-nitrosothiazolidine 4-carboxylic acid. (1987) (9)
- A new approach to structure-activity using distance information content of graph vertices: A study with phenylalkylamines (1988) (9)
- The Neglect-of-Differential-Overlap Methods of Molecular Orbital Theory (1977) (9)
- A structural analysis of the genotoxic and carcinogenic potentials of cyclosporin A. (1992) (9)
- The control of chemical reactivity (1983) (9)
- NPPD (spy dust) is predicted to be a mutagen. (1986) (9)
- Computer automated structure evaluation (CASE): a study of inhibitors of the thermolysin enzyme. (1989) (8)
- ELECTROCHEMICAL BEHAVIOR OF SUBSTITUTED POLYCYCLIC AROMATIC QUINONES (1974) (8)
- Physical association of two simple alkylators to some DNA sequences (1980) (8)
- A study of the structural basis of the ability of chlorinated alkanes and alkenes to induce aneuploidy and toxicity in the mold Aspergillus nidulans. (1996) (8)
- Evaluation of quantitative structure-activity predictions. Comparison of the predictive power of an artificial intelligence system with human experts (1990) (8)
- Comparison of the activity of fluoroquinolones against Mycobacterium avium in cell-free systems and a human monocyte in-vitro infection model. (1996) (8)
- A structural analysis of the differential cytotoxicity of chemicals in the NCI-60 cancer cell lines. (2008) (8)
- An MCASE approach to the search of a cure for Parkinson's Disease. (2002) (8)
- 241. Nucleophilic reactivity. Part VI. The reaction between triphenylphosphine and α-halogenated ketones (1965) (8)
- Computer automated evaluation and prediction of the Iball index of carcinogenicity of polycyclic aromatic hydrocarbons. (1985) (7)
- A computer automated study of the structure-mutagenicity relationships of non-fused-ring nitroarenes and related compounds. (1987) (7)
- PREDICTION OF THE METABOLISM AND TOXICOLOGICAL PROFILES OF GASOLINE OXYGENATES (1997) (7)
- Reaction potentials of the constituent bases of DNA and the effects of base stacking. (1985) (7)
- MINDO/3 calculations of the conformation and carcinogenicity of epoxy-metabolites of aromatic hydrocarbons: 7,8-dihydroxy-9,10-oxy-7,8,9,10-tetrahydrobenzo(a)pyrene. (1979) (7)
- Structural determinants of developmental toxicity. (1994) (7)
- Commonalities in the structural determinants of toxicity in fish and mammals. (1993) (7)
- Environmental nitroarenes: an attempt to understand their mutagenic and carcinogenic properties (1986) (6)
- Use of structure-activity relationships in predicting carcinogenesis. (1986) (6)
- Estimation of the Aqueous Solubility of Organic Molecules by the Group Contribution Approach, J. Chem. Inf. Comput. Sci. 41, 439-455 (2001) (2001) (6)
- Human developmental toxicity and mutagenesis. (1998) (6)
- Implications of newly recognized relationships between mutagenicity, genotoxicity and carcinogenicity of molecules. (1991) (6)
- 'Cryptic' mutagens and carcinogenicity. (1990) (6)
- Computer-automated prediction of the mutagenicity of benzidine, 4,4"-diaminoterphenyl, 4-dimethylaminoazobenzene and 4-cyanodimethylaniline: comparison with the results of the Second UKEMS Collaborative Study. (1986) (6)
- Structural implications of the ICPEMC method for quantifying genotoxicity data. (1994) (6)
- A graph theory-based “expert system” methodology for structure-activity studies (1991) (6)
- Identification of chemicals for testing in the rodent cancer bioassay. (1993) (5)
- Predictions based upon the CASE structure-activity relational method are independent of the nature of the chemicals in the data base. (1993) (5)
- Methapyrilene: DNA as a possible target. (1990) (5)
- Mutagenicity of spy dust. (1986) (5)
- Electronic structure and reactivity of four stereo isomers of benzo(a)pyrene 7,8-diol-9,10-epoxide. (1979) (5)
- Meta: An Expert System for the Prediction of Metabolic Transformations (2005) (5)
- Computer-automated evaluation of mutagenicity and carcinogenicity of selected polycyclic aromatic hydrocarbons (1989) (5)
- Mutagens, carcinogens, and computers. (1986) (5)
- A quantum mechanical study of the mechanism of the enol-ketone tautomerism (1980) (5)
- A new type of semi-empirical molecular orbital method for large molecules. (1979) (5)
- The META-CASETOX System (1996) (5)
- Semiempirical SCF theory with “Scaled” slater orbitals (1972) (5)
- Quantum mechanical calculation of thermodynamic functions of solvation of ammonium ions in water (1985) (5)
- Vertex indices of molecular graphs in structure-activity relationships: a study of the convulsant-anticonvulsant activity of barbiturates and the carcinogenicity of unsubstituted polycyclic aromatic hydrocarbons. (1990) (5)
- Computer automated structure evaluation (CASE) of flavonoids as larval growth inhibitors (1988) (4)
- New Vertex Indices and their Applications in Evaluating Antileukemic Activity of 9‐Anilinoacridines and the Activity of 2′,3′‐Dideoxy‐Nuclosides Against HIV (2010) (4)
- The carcinogenic potential of dacthal and its metabolites (1996) (4)
- The structure-toxicity relationship challenge at hazardous waste sites. (1995) (4)
- Novel structural concepts in elucidating the potential genotoxicity and carcinogenicity of tetrandrine, a traditional herbal drug. (1990) (4)
- A reexamination of the low prevalence of carcinogens in an early carcinogen screen. (1994) (4)
- Decreased electrophilicity of chemicals carcinogenic only at the maximum tolerated dose. (1992) (4)
- A Hierarchal QSAR Molecular Structure Calculator Applied to a Carcinogenic Nitrosamine Data Base (1979) (4)
- Artificial Intelligence in the Study of the Structural Relationships Amongst Mutagens and Carcinogens (1989) (4)
- Activity of new quinolones against intracellular Mycobacterium avium in human monocytes. (1997) (4)
- Mechanistic Insights Gained from an Analysis of Carcinogenic Polycyclic Aromatic Hydrocarbons with the Computer Automated Structure Evaluation System (1989) (4)
- A dichotomy between lipophilicity and in vivo and in vitro genotoxicity. (1993) (4)
- A new proposed model of aldose reductase enzyme inhibition on the basis of an artificial intelligence approach: A computer automated structure evaluation (case) study (1991) (3)
- Case study of in vitro inhibition of sparteine monooxygenase (1986) (3)
- The Mysterious Mauritian Red Nectar: A Selective Toxicant? (1999) (3)
- Perspective on the Use of Structure-Activity Expert Systems in Toxicology (1995) (2)
- Exploring Genetic and Nongenetic Relationships: The Induction of Micronuclei (1993) (2)
- Structural basis for the induction of preneoplastic glutathione S-transferase positive foci by hepatocarcinogens. (1994) (2)
- Structural Features Contributing to Biodegradability (1995) (2)
- A Structural Analogue Approach to the Prediction of the Octanol—Water Partition Coefficient. (2006) (2)
- ESP: A Method to Predict Toxicity and Pharmacological Properties of Chemicals Using Multiple MCASE Databases. (2004) (2)
- Carcinogenicity of N-nitrosoamines derived from reaction of sodium nitroprusside with some therapeutically important secondary amines. (1987) (1)
- The Alpha-Effect . A Theoretical Study Incorporating Solvent Effects (2018) (1)
- Finding Relevant Genes Involved in the Cytotoxicity Mechanisms of Anticancer Biophores (2009) (1)
- A novel aldose reductase enzyme inhibitor, spirohydantoinylisatin-1-acetic acid derivative (1995) (1)
- Chapter 3. Theoretical chemistry (1975) (1)
- Use of a composite polyfunction model electrophile as a probe to analyze the performance of an artificial intelligence stucture-activity method (1990) (1)
- Case ultra: An expert system for computational toxicology with a novel approach for improving risk assessment of chemicals (2011) (1)
- Reaction potential map (RPM) analysis of chemical reactivity. II. Illustration of the allowed/forbidden nature in the 1,n-hydrogen transfer reactions (1982) (0)
- ONIUM IONS. 18. STATIC PROTONATED AND EXCHANGING DIPROTONATED AMBIVALENT HETEROORGANIC SYSTEMS- HYDROXYLAMINES, ACETONE OXIME, AND DIMETHYL SULFOXIDE (1978) (0)
- Nudeophilic reactivity. Part IV.1 Competing bimolecular substitution and β-elimination (1964) (0)
- Quinolone derivatives analyzed by the CASE methodology STRUCTURE OF QUINOLONE ANTIBACTERIAL AGENTS 1833 TABLE 1-Continued (0)
- HYDROGEN BONDING IN THE MINDO 3 APPROXIMATION (1978) (0)
- REACTION POTENTIAL MAP ANALYSIS OF CHEMICAL REACTIVITY - III. SITE SELECTIVITY IN THIOCYANATE (SCN-), CYANATE (OCN-), NITRITE, AND ACETALDEHYDE ENOLAT (CH2CHO-) ANIONS (1984) (0)
- Use of a composite polyfunctional model electrophile as a probe to analyze the performance of an artificial intelligence structure-activity method. (1990) (0)
- Computer-automated sequence evaluation of peptides: application to the study of snake venom toxicity (1989) (0)
- Drug design based on an artificial intelligence approach (1993) (0)
- Anti-Mycobacterium avium Activity of Quinolones: In Vitro Activities (1993) (0)
- The Reliability of Quantum Mechanical Predictions of Chemical Reactivity (1980) (0)
- Atomic spherical orbitals (1975) (0)
- ONIUM IONS PART 16, HYDROGEN‐DEUTERIUM EXCHANGE ACCOMPANYING THE CLEAVAGE OF AMMONIUM (TETRADEUTERIOAMMONIUM) TRIFLUOROACETATE BY LITHIUM DEUTERIDE (HYDRIDE) INDICATING SN2 LIKE NUCLEOPHILIC DISPLACEMENT AT QUATERNARY NITROGEN THROUGH PENTACOORDINATED NH5 (1975) (0)
- Short communication Human developmental toxicity and mutagenesis (1998) (0)
- Synthesis of 1,4-Dihydro-4-oxo-quinoline-3-carboxylic Acid Derivatives as Inhibitors of Rat Lens Aldose Reductase. (1994) (0)
- Biodegradation: Expert Systems (2002) (0)
- Erratum: Activity of new quinolones against intracellular Mycobacterium avium in human monocytes (Journal of Antimicrobial Chemotherapy (1997) 40 (841-845)) (1998) (0)
- The local reaction field (LRF) model of solvent effects as the basis for the analysis of the basicity of alkylamines in aqueous solution (1988) (0)
- Erratum: Chemistry in super acids. III. Protonation of alkanes and the intermediacy of alkanonium ions, pentacoordinated carbon cations of the CH5+ type. Hydrogen exchange, protolytic cleavage, hydrogen abstraction (Journal of the American Chemical Society (1969) 91, (3261)) (1970) (0)
- Erratum: Anti-Mycobacterium avium activity of quinolones: In vitro activities (Antimicrobial Agents and Chemotherapy 37:9 (1804)) (1993) (0)
- Mechanistic insights gained from an analysis using an artificial intelligence system for the examination of structure-activity relationships of genotoxic chemicals (1996) (0)
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