CASE computer-automated structure

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... 

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., 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. 

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, 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. 

In 1992 the formalism developed for CASE was extended to a new product, MultiCASE (Multiple Computer Automated Structure Evaluation). Multi-CASE introduced the concept of modulators of biophores and biophobes,... 

Frierson MR, Mielach FA, Kochhar DM. Computer-automated structure evaluation (CASE) of retinoids in teratogenesis bioassays. Fundam Appl Toxicol 1990 14 408-28. 

Klopman G. MULTI-CASE 1. A hierarchical computer automated structure evaluation program. Quant Struct-Act Rel 1992 11 176-84. 

Mopman, G. and Wang, S. (1991) A computer automated structure evaluation (CASE) approach to calculation of partition coefficient. /. Comput. Chem., 12, 1025-1032. 

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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