Clique-detection, DISCO

Although Catalyst was not a commercial success (the company BioCAD folded in 1994, and the software was taken over by MSI), it stimulated much interest in fully automated pharmacophore discovery. Martin et al. [16] developed DISCO, borrowing code from ALADDIN to detect features and employing a clique detection algorithm mathematically similar to the MNMM method. DISCO also relies on separate, exhaustive conformational analysis, and, in general, produces many pharmacophores consistent with the SAR. 

ALADDIN (91). DISCO uses a rapid technique, clique detection, to identify maps from the set of all potential pharmacophore points. Typically, the maps are generated in a few minutes of CPU time and the results can be viewed in a variety of molecular modeling programs. 

The Bron-Kerbosh clique detection is used iteratively to find sets of common distances, i.e., cliques, obtaining thereby disco solutions, e.g., pharmacophore maps chirality is also considered by evaluating the sign of the torsion angle for quadruplets of non-coplanar points. In family only one pair of structures is composed at a time for grouping structures into families. The program compair makes similar pairwise comparisons employing a user-supplied reference structure each time. 

Run DISCO use clique detection techniques to determine intersHe point distances (and hence site points) common to required number of structures... 

Figure 3 Structural alignments with discrete properties. Methods are based on discrete properties using the DG algorithm (1) or clique-detection (11) as implemented in distance comparisons (DISCO), and Apex-3D. The structure representation, based on discrete properties, resorts to one atomic descriptor (I), usually the atom type, or multiple atomic or site descriptors (II). In the first method (I), the conformational analysis is restricted to the generation of molecular geometries which allow a common arrangement of selected phaimacophoric moieties present in a rigid compound used as template. In the second method (II), the conformational analysis procedure may involve a systematic enumeration of all the possible conformadons for each ligand. The search similarity is directed towards the confirmation of a predefined pharmacophore postulated by the modeler or from some classical SAR in the case of the active analog approach (1), or the automated identification of pharmacophores and bioacdve conformations (II)...

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