Computer-automated structure

Klopman, G. MULTICASE 1. A hierarchical computer automated structure evaluation program. Quant Struct-Act Relat. 1992, 11,176-184. 

Klopman, G. (1985). Predicting toxicity through a computer automated structure evaluation program. Environ. Health Perspect. 61 269-274. 

Rosenkranz, H.S. Klopman, G. case, the computer-automated structure evaluation system, as an alternative to extensive animal testing. Toxicol. Ind. Health 1988, 4, 533-540. 

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., Saiakhov, R. and Rosenkrantz, H.S. (2000) Multiple computer-automated structure evaluation study of aquatic toxicity II. Fathead minnow. Environ Toxicol Chem, 19, 441-447. 

Klopman, G., MULTICASE 1. A Hierarchical Computer Automated Structure Evaluation Program. Quant. Struct.-Act. Relat., 1992 11, 176-184. 

Klopman, G., and S. Wang, A Computer Automated Structure Evaluation (CASE) Approach to Calculation of Partition Coefficient. J. Comput. Chem., 1991 12,1025-1032. 

Klopman, G., J.-Y. Li, S. Wang, and M. Dimayuga. 1994. Computer Automated log P Calculations Based on an Extended Group Contribution Approach. J. Chem. Inf. Comput. Sci. 34, 752-781. Klopman, G., and S. Wang. 1991. A Computer Automated Structure Evaluation (CASE) Approach to Calculation of Partition Coefficients. J. Comput. Chem. 8 1025-1034. 

Klopman, G., D.M. Balthasar, and H.S. Rosenkranz. 1993. Application of the computer automated structure evaluation (CASE) program to the study of structure biodegradation relationships of miscellaneous chemicals. Environ. Toxicol. Chem. 12 231-240. 

ARI systems make quantitative predictions, for example, by providing a probability value of carcinogenicity being induced by a molecule or a quantitative prediction of an acute toxicity. Two widely used ARI systems are Toxicity Prediction by Komputer-Assisted Technology (TOPKAT) (Enslein, 1988 Enslein et al 1994) and Multiple Computer Automated Structure Evaluation... 

Saiakhov, R.D., Stefan, L.R., and Klopman, G., Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs, Perspect. Drug Discovery Design 19, 133-155, 2000. 

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, Environ. Health Perspect., 61, 269 (1984). Predicting Toxicity through a Computer Automated Structure Evaluation Program. 

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. 

G. Klopman and M. I. Dimayuga, J. Comput.-Aided Mol. Design, 4, 117 (1990). Computer Automated Structure Evaluation (CASE) of the Teratogenicity of Retinoids with the Aid of a Novel Geometry Index. 

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. and Ptchelintsev, D. (1992). Application of the Computer Automated Structure Evaluation Methodology to a QSAR Study of Chemoreception Aromatic Musky Odorants. J.Agr.Food Chem., 40,2244-2251. 

Klopman G, Dimayuga ML. Computer Automated Structure Evaluation (CASE) of the teratogenicity of retinoids with the aid of a novel geometry index. Journal of Computer-Aided Molecular Design. 1990 4(2) 117-130. 

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