MultiCASE

META Rule-based Metabolite prediction software www.multicase.com... 

A number of commercial expert systems have been applied to screen drug libraries. For instance, DEREK, TOPKAT, MultiCASE, and many other systems all have possibilities in this regard. However, it should be noted that for broad screening only compounds with toxicity associated with them can be identified, and hence these are very crude measures of hazard assessment. The use of expert systems to screen libraries is fraught with dangers, not least that no performance statistics are available for these systems being used for such an application. It is also highly probable that the vast majority of predic-... 

There are two commercially available expert systems that rely on a statistical approach TOPKAT, which was developed by Health Designs Inc. but is now owned by Accelrys [18], and CASE/MultiCASE, developed at Case Western University [31]. 

There are a growing number of tools to assess applicability domain, and a number of expert systems, for example, TOPKAT and MultiCASE, have their own measures of fit. These need to be developed and their application to larger drug libraries demonstrated. 

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

Multiannular nozzle design, 16 8, 9 MultiBatchDS software, 26 1040 Multibladed disk turbines, 15 692-693 Multiblock copolymers, applications of, 24 715-716 MULTICASE, 6 19... 

Klopman, G. (1998) The MultiCASE program II. Baseline activity identification algorithm (BAIA)../. Chem. Inf. Comput. Sci. 38, 78-81. 

An example of commercial software for using such models for toxicity prediction is MULTICASE [49]. 

Nebert DW, Dieter MZ (2000) The evolution of drngmetabolism. Pharmacology 61 124-135 O Reilly RL, Bogue L, Singh SM (1994) Pharmacogenetic response to antidepressants in a multicase family with affective disorder. Biol Psychiatry 36 467-471 Ozdemir V, Tyndale RF, Reed K, et al (1999) Paroxetine steady-state plasma concentration in relation to CYP2D6 genotype in extensive metabolizers. J Clin Psychopharmacol 19 472-475... 

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

There is a number of commercial software programs, such as TOPKAT [21], MULTICASE [22], HazardExpert [23], and DEREK [24], They address a number of endpoints. In some cases, they only give SAR models, most typically they predict a continuous value. 

MULTICASE software, http //multicase.com/products/prod09.htm... 

MCASE, MultiCASE Inc. www.multicase.com/ mutagenicity, various mammalian acute and chronic toxicities, developmental toxicity, and many other effects Carcinogenicity,... 

MultiCASE) (Dearden et al., 1997 Klopman and Rosenkranz, 1994). A further system is Computerized Optimized Parametric Analysis of Chemical Toxicity (COMPACT) (Lewis et al., 1994). The latter analyses the ability of a molecule to fit into the active site of the CYP1A1 isozyme of cytochrome P450 (CYP) (and some other CYP isozymes), by modeling molecular shape (planarity or area/depth) and chemical reactivity (covalent bond formation). The use of COMPACT is limited to molecules that are activated by these CYP enzymes. 

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