MULTICASE program

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

The U.S. Food and Drug Administration (FDA) has adapted the MultiCASE technology and developed a new system known as MultiCASE QSAR-ES (quantitative structure-activity relationships expert system). This system uses the MultiCASE program and new database modules that were developed under a Cooperative Research and Development Agreement... 

Klopman, G. (1998). The MultiCASE Program II. Baseline Activity Identification Algorithm (BAIA). J.Chem.Inf.ComputSci., 38,78-81. 

Figure 29 The MULTICASE program (redrawn from Figure 1 of ref. [524] with permission from the copyright owner).

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

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. 

In the second step of the prediction a new molecule is entered into MultiC ASE, then the program evaluates this molecule against this organized dictionary and the appropriate QS ARs it has created and makes a prediction of the toxicological activity of the molecule for the corresponding endpoint. To do this, MultiCASE identifies all relevant biophores and biophobes of the unknown molecule, combines these into an equation and calculates the toxicological activity expressed in... 

That basal activity is modulated by -25.8 X electronegativity (see Table 19.3). For the example in Fig. 19.1, this results in a further increase in potency. The total potency of 55 units corresponds to a moderately strong activity (Table 19.3). A chemical with that toxicophore may also contain a structural modulator that augments the basal activity further (Fig. 19.2). On the other hand, the chemical may contain a modulator which completely abolishes a chemical s potential to be an allergen (Fig. 19.3). Additionally, the MULTICASE SAR program will identify substructures that are absent from the learning set and therefore may introduce an element of uncertainty in the prediction, i.e., the "unknown" substructure could represent either potential toxicophore or a modulator that alters a rec-... 

The approach illustrated herein, exemplified by MULTICASE (3), is knowledge based. The input consists of the structures and toxicological activities of the chemicals in the learning set. The program then identifies structural descriptors (toxicophores) that are significantly associated with activity (see Table 19.3). The human expert participates in setting criteria for the inclusion of experimen-... 

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