Computer-automated structure evaluation activity

Klopman, G. (1984) Artificial intelligence approach to structure-activity studies. Computer automated structure evaluation of biological activity of organic molecules. J. Am. Chem. Soc. 106, 7315-7318. 

Dawson, D.A., Schultz, T.W. and Hunter, R.S. (1996) Developmental toxicity of carboxylic acids to Xenopus embryos a quantitative structure-activity relationship and computer-automated structure evaluation. Teratog Carcinog Mutagen, 16, 109-124. 

Klopman G, Srivastava S, Kolossvary I, Eppant RF, Ahmed N, Eppant RM (1992) Structure-activity study and design of multidrug-resistant reversal compounds by a computer automated structure evaluation methodology. Cancer Res 52 4121-4129... 

G. Klopman and O. T. Macina, J. Theor. Biol., 113, 637 (1985). Use of the Computer Automated Structure Evaluation Program in Determining Quantitative Structure-Activity Relationships within Hallucinogenic Phenylalkylamines. 

Klopman, G. (1984). Artificial Intelhgence Approach to Structure-Activities Studies. Computer Automated Structure Evaluation of Biological Activity of Organic Molecules. J.Am. Chem. Soc., 106,7315-7321. 

Klopman G, Ptchelintsev D. Antifungal triazole alcohols a comparative analysis of structure-activity, structure-teratogenicity and structure-therapeutic index relationships using the multiple computer-automated structure evaluation (Multi-... 

The CASE/M-CASE (computer automated structure evaluation) methodology has been used for modeling different toxicological activities [72-77], including aquatic toxicity endpoints [75-77], Briefly, the fundamental assumption of the M-CASE methodology is that the observed biological activity of a... 

A modified version of the Computer Automated Structure Evaluation (CASE) program has been successfully applied to the study of the neurotoxic and cytotoxic activity of the snake venom toxins. The program identified the sites that seem to be the most relevant to the activity of these two classes of peptides. The knowledge of the three dimensional structure of these peptides together with the relevant fragments selected by the CASE program helped to clarify the differences between the activity of each type of toxin. 

The use of computer-automated structure evaluation (CASE) program that selects relevant descriptors for structure-activity relationships has been used to analyze the binding of various PAHs to AhR. The binding activity was determined by an electro-focusing assay. The fragment from PAHs that were important for AhR binding was... 

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