Multiple Computer Automated Structure Evaluation

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. 

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. 

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,... 

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-... 

Klopman G, Saiakhov R, Rosenkranz HS, Hermens JLM. Multiple computer-automated structure evaluation program study of aquatic toxicity 1. Guppy. Environ Toxicol Chem 1999 18 2497-505. 

As previously mentioned, commercial software like DEREK (Deductive Estimation of Risk from Existing Knowledge), MCASE (Multiple Computer Automated Structure Evaluation), and TOPKAT (Toxicity Prediction by Komputer Assisted Technology) are often used... 

Multiple Computer-Automated Structure Evaluation Model of the Plasma Protein Binding Affinity of Diverse Drugs. 

To our knowledge, up to this date, five expert systems have been developed that claim capabilities in the field of biodegradation of molecules of diverse structures. They are BIODEG Probability Program (BPP), BESS (Biodegradability Evaluation and Simulation System), MultiCASE (Multiple Computer Automated Structure Evaluation, and META (MULTICASE Inc., P.O. Box 22157, Cleveland, OH44122, USA) and the last one, developed by Gamberger et al. ... 

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