Fully automated pharmacophore discovery

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. 

Fully Automated Pharmacophore Discovery Catalyst s HypoGen, DISCO, Catalyst s Hiphop, DANTE... 

Befitting the notion that these are fully automated pharmacophore discovery methods, this is minimal, although DISCO, Hiphop, and Catalyst s HypoGen require considerable user intervention to sift through the multiple pharmacophores that emerge. Furthermore, considerable effort is advocated in selecting a representative dataset for HypoGen to avoid nonsensical results. 

After ALADDIN, this author and Martin parted ways, but each played a role in the rise of two distinct pharmacophore discovery methods. In 1990, this author joined, as a founding member and first scientist, a new company in Silicon Valley, BioCAD, dedicated to the development of software to assist drug discovery. Our software, Catalyst, contained three components conformational analysis, 3D database searching, and Hypothesis Generation —a novel approach to pharmacophore discovery. Catalyst represented the first fully automated method for pharmacophore discovery. 

User intervention required. Most pharmacophore discovery methods are not fully automated, but require some aspects of the solution to be provided by the user. 

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