Catalyst database

Conformational models generated by other programs can be used for pharmacophore generation and in Catalyst databases by importing multiconformer structures stored, e.g., in SD file format. 

The 3D fingerprint for the receptor is compared against the 3D fingerprint for each molecule in the Catalyst database to select the top percentage of hits. There are two possible ways of comparing 3D fingerprints ... 

Compute similarity coefficients (Tanimoto, Dice, Ochia, Hamming) between the active site fingerprint and the fingerprint for each molecule in the Catalyst database. The top N% of compounds can be selected by ranking the compound collection in descending order based on the similarity coefficient. 

History The histoiy of a plant forms the basis for fault detection. Fault detection is a monitoring activity to identify deteriorating operations, such as deteriorating instrument readings, catalyst usage, and energy performance. The plant data form a database of historical performance that can be used to identify problems as they form. Monitoring of the measurements and estimated model parameters are typic fault-detection activities. 

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,... 

A number of recent examples of the use of pharmacophores as a primary VS method have appeared in the literature. Table 3 provides a selection of these studies, with outcomes listed. The databases searched range in size from 630 molecules to 1.7 million molecules. Of the studies shown in Table 3, the Catalyst software is the method most often used, followed by UNITY and the FlexS superposition tool. 

CoX-2 Maybridge database (12.5 K) Catalyst search followed by GOLD docking 5 hits of 8 tested [113]... 

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... 

In the context of the TMS investigated here, a mediator was needed with a Hansen solubility parameter (HSP) closer to that of the catalyst solvent than to that of NOP. A detailed database of HSPs can be found in the literature [30-32]. 

An approach we term Virtual Screening of Virtual Libraries (VSVL) is intended to take advantage of our in-house automated synthesis capabilities. This involves the creation of large 3-D databases of virtual libraries using the Catalyst system [20]. Catalyst uses a prestored set of conformations for each molecule, so while construction of the... 

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

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