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Literature DB >> 3840739

Predicting toxicity through a computer automated structure evaluation program.

Abstract

The computer automated structure evaluation program (CASE) has been extended to perform automatic quantitative structure-activity relationships (QSAR). Applications include the carcinogenicity of polycyclic aromatic hydrocarbons and of N-nitrosamines. Agreement with experiment is satisfactory.

Entities: Chemical Disease

Mesh：

Substances：

Year: 1985 PMID： 3840739 PMCID： PMC1568758 DOI： 10.1289/ehp.8561269

Source DB: PubMed Journal: Environ Health Perspect ISSN： 0091-6765 Impact factor: 9.031

11 in total

1. Pattern recognitiion and structure-activity relationship studies. Computer-assisted prediction of antitumor activity in structurally diverse drugs in an experimental mouse brain tumor system.

Authors: K C Chu; R J Feldmann; M B Shapiro; G F Hazard; R I Geran
Journal: J Med Chem Date: 1975-06 Impact factor: 7.446

2. A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES.

Authors: S M FREE; J W WILSON
Journal: J Med Chem Date: 1964-07 Impact factor: 7.446

3. Electronic structure and carcinogenic activity of aromatic molecules; new developments.

Authors: A PULLMAN; B PULLMAN
Journal: Adv Cancer Res Date: 1955 Impact factor: 6.242

Review 4. Molecular geometry and carcinogenic activity of aromatic compounds. New perspectives.

Authors: J C Arcos; M F Argus
Journal: Adv Cancer Res Date: 1968 Impact factor: 6.242

5. Metabolic conversion of benzo(a)pyrene by Syrian hamster liver microsomes and binding of metabolites to deoxyribonucleic acid.

Authors: A Borgen; H Darvey; N Castagnoli; T T Crocker; R E Rasmussen; I Y Wang
Journal: J Med Chem Date: 1973-05 Impact factor: 7.446

Predicting toxicity through a computer automated structure evaluation program.

1. Pattern recognitiion and structure-activity relationship studies. Computer-assisted prediction of antitumor activity in structurally diverse drugs in an experimental mouse brain tumor system.

2. A MATHEMATICAL CONTRIBUTION TO STRUCTURE-ACTIVITY STUDIES.

3. Electronic structure and carcinogenic activity of aromatic molecules; new developments.

Review 4. Molecular geometry and carcinogenic activity of aromatic compounds. New perspectives.

5. Metabolic conversion of benzo(a)pyrene by Syrian hamster liver microsomes and binding of metabolites to deoxyribonucleic acid.

6. Methods for detecting carcinogens and mutagens with the Salmonella/mammalian-microsome mutagenicity test.

7. Carcinogenesis: a predictive structure-activity model.

8. The effect of substituents on the carcinogenicity of n-nitrosopyrrolidine in Sprague-Dawley rats.

9. Theoretical study of N-nitrosamines and their presumed proximate carcinogens.

10. Structural requirements for the mutagenicity of environmental nitroarenes.