Predicting the carcinogenic potential of pharmaceuticals in rodents using molecular structural similarity and E-state indices.

[1]  Rafiq R. A. Abou-Shaaban,et al.  Atom Level Electrotopological State Indexes in QSAR: Designing and Testing Antithyroid Agents , 2004, Pharmaceutical Research.

[2]  Gerrit Schüürmann,et al.  Structure-based classification of antibacterial activity. , 2002, Journal of chemical information and computer sciences.

[3]  Nigel Greene,et al.  Computer systems for the prediction of toxicity: an update. , 2002, Advanced drug delivery reviews.

[4]  L B Kier,et al.  Issues in representation of molecular structure the development of molecular connectivity. , 2001, Journal of molecular graphics & modelling.

[5]  Ruifeng Liu,et al.  Development of Quantitative Structure-Property Relationship Models for Early ADME Evaluation in Drug Discovery. 2. Blood-Brain Barrier Penetration , 2001, J. Chem. Inf. Comput. Sci..

[6]  G. Cash,et al.  Prediction of the genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices. , 2001, Mutation research.

[7]  L B Kier,et al.  Database Organization and Searching with E-State Indices , 2001, SAR and QSAR in environmental research.

[8]  R D Benz,et al.  Use of toxicological information in drug design. , 2000, Journal of molecular graphics & modelling.

[9]  Lowell H. Hall,et al.  E-State Modeling of Dopamine Transporter Binding. Validation of the Model for a Small Data Set , 2000, J. Chem. Inf. Comput. Sci..

[10]  M. C. Newman,et al.  The practice of structure activity relationships (SAR) in toxicology. , 2000, Toxicological sciences : an official journal of the Society of Toxicology.

[11]  Giuseppina C. Gini,et al.  Predictive Carcinogenicity: A Model for Aromatic Compounds, with Nitrogen-Containing Substituents, Based on Molecular Descriptors Using an Artificial Neural Network , 1999, J. Chem. Inf. Comput. Sci..

[12]  L. Hall,et al.  Molecular Structure Description: The Electrotopological State , 1999 .

[13]  Lowell H. Hall,et al.  Modeling the toxicity of amide herbicides using the electrotopological state , 1999 .

[14]  Lowell H. Hall,et al.  Modeling Antileukemic Activity of Carboquinones with Electrotopological State and Chi Indices , 1999, J. Chem. Inf. Comput. Sci..

[15]  A. Balaban,et al.  Topological Indices and Related Descriptors in QSAR and QSPR , 2003 .

[16]  J. Contrera,et al.  A new highly specific method for predicting the carcinogenic potential of pharmaceuticals in rodents using enhanced MCASE QSAR-ES software. , 1998, Regulatory toxicology and pharmacology : RTP.

[17]  John M. Barnard,et al.  Chemical Similarity Searching , 1998, J. Chem. Inf. Comput. Sci..

[18]  J. Contrera,et al.  Carcinogenicity testing and the evaluation of regulatory requirements for pharmaceuticals. , 1997, Regulatory toxicology and pharmacology : RTP.

[19]  Yvonne C. Martin,et al.  Use of Structure-Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection , 1996, J. Chem. Inf. Comput. Sci..

[20]  Lemont B. Kier,et al.  Molecular Similarity Based on Novel Atom-Type Electrotopological State Indices , 1995, J. Chem. Inf. Comput. Sci..

[21]  Lemont B. Kier,et al.  Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information , 1995, J. Chem. Inf. Comput. Sci..

[22]  Anton J. Hopfinger,et al.  Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships , 1994, J. Chem. Inf. Comput. Sci..

[23]  Hxugo Kubiny.  Variable Selection in QSAR Studies. I. An Evolutionary Algorithm , 1994 .

[24]  H. Kubinyi.  Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution , 1994 .

[25]  S Forrest,et al.  Genetic algorithms , 1996, CSUR.

[26]  J K Haseman,et al.  Correlations between chemically related site-specific carcinogenic effects in long-term studies in rats and mice. , 1993, Environmental health perspectives.

[27]  B. Ames,et al.  The fifth plot of the Carcinogenic Potency Database: results of animal bioassays published in the general literature through 1988 and by the National Toxicology Program through 1989. , 1993, Environmental health perspectives.

[28]  R. Tennant,et al.  Stratification of rodent carcinogenicity bioassay results to reflect relative human hazard. , 1993, Mutation research.

[29]  J. Huff,et al.  Long-term chemical carcinogenesis experiments for identifying potential human cancer hazards: collective database of the National Cancer Institute and National Toxicology Program (1976-1991). , 1991, Environmental health perspectives.

[30]  R. Tennant,et al.  Definitive relationships among chemical structure, carcinogenicity and mutagenicity for 301 chemicals tested by the U.S. NTP. , 1991, Mutation research.

[31]  Lemont B. Kier,et al.  The electrotopological state: structure information at the atomic level for molecular graphs , 1991, J. Chem. Inf. Comput. Sci..

[32]  B Testa,et al.  The concept of molecular structure in structure–activity relationship studies and drug design , 1991, Medicinal research reviews.

[33]  Lemont B. Kier,et al.  The Electrotopological State: An Atom Index for QSAR , 1991 .

[34]  J. Haseman,et al.  Carcinogenicity results for 114 laboratory animal studies used to assess the predictivity of four in vitro genetic toxicity assays for rodent carcinogenicity , 1990, Environmental and molecular mutagenesis.

[35]  L. Bernstein,et al.  Interspecies extrapolation in carcinogenesis: prediction between rats and mice. , 1989, Environmental health perspectives.

[36]  J K Haseman,et al.  Use of dual control groups to estimate false positive rates in laboratory animal carcinogenicity studies. , 1986, Fundamental and applied toxicology : official journal of the Society of Toxicology.

[37]  James A. Swenberg,et al.  Guidelines for Combining Neoplasms for Evaluation of Rodent Carcinogenesis Studies , 1986 .

[38]  J. Haseman.  A reexamination of false-positive rates for carcinogenesis studies , 1983 .

[39]  R. Saracci,et al.  Describing the validity of carcinogen screening tests. , 1979, British Journal of Cancer.