CATALYST pharmacophoric models

P. W., Hoffman, R. Catalyst pharmacophore models and their utility as queries for searching 3D databases. In Computer-Assisted Lead Finding and Optimization - Current Tools for Medicinal Chemistry, Van de Waterbeemd, H., Testa, B Folkers, G. (eds.),VHCA, Basel, 1990,... 

Kristam et al.S2 looked at the approaches used in the literature to generate Catalyst pharmacophore models. In many cases, they found it hard to reproduce the results, leading to them to propose a template for describing Catalyst models which should aid in reproducibility. In addition, they found that the less-expensive rules-based methods for generating conformational ensembles did just as well as much more expensive methods, in line with the earlier findings of Bostrom (Table 2).83... 

T.A., and Diller, D.J. (2002) Use of catalyst pharmacophore models for screening of large combinatorial libraries. Journal of Chemical Information and Computer Sciences, 42, 1204-1211. 

A recent study used new (unpublished) and published data together to generate 2D-QSAR (Cerius and Dragon) and 3D-QSAR (Catalyst) pharmacophore models for human UGTIAI and UGT1A9 inhibitors as well as for... 

The 2 pharmacophore models were used to search a database of about 1.8 million compounds assembled from 12 commercial databases. Hypothesis 1 returned approximately 20,000 hits, which were aggressively filtered using the Catalyst scoring function, lack of hit to a hERG pharmacophore, clogP <5, fewer than five donors and ten acceptors. Fifteen compounds remained and were available for... 

Kurogi, Y. and Guner, O.F. Pharmacophore modeling and three-dimensional database searching for dmg design using catalyst. Curr. 

D pharmacophore models for competitive inhibitors of CYP2C9 were built using Catalyst (173). Three different metabolic reactions, diclofenac 4 -hydroxylation, (S)-warfarin 7-hydroxylation, and tolbutamide 4-hydroxylation, were considered. The general characteristics of the three models were similar with distances between a hydrogen bond acceptor and a second hydrogen bond acceptor/donor being 3.4—5.7 A and the hydrophobic feature was positioned... 

Selecting chemical feature types for the construction of pharmacophores is the most important step towards pharmacophore creation. In early pharmacophore modeling techniques such as the active analog approach described by Marshall et al. [34], pharmacophore features could contain any fragment or atom type. Later techniques such as the software package Catalyst [35], however, use a... 

Compounds and their conformational models were imported to Catalyst and subjected to the HypoGen routine to build chemical feature-based pharmacophore models using hydrogen bond acceptor lipid (HBA), hydrogen bond donor (HBD), positive ionizable (PI), ring aromatic (RA) and hydrophobic ... 

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