Target-compound databases

After analysis, target compounds (those compounds that the analysis is aiming to detect) are recorded by the data processing facilities of the mass spectrometer (Figure 41.3). The correct location of target peaks in a gas chromatogram is verified by the use of target-compound databases,... 

Search the target compound databases for novel leads with new chemical scaffolds and better binding activities... 

Starting with the crystal structure of the target, it is possible to screen for leads in three-dimensional compound databases such as the Cambridge... 

Not only does the limited diversity of the compound database curtail the choice of lead, the process for assessing screening hits to see if they define a tractable lead is also limited by resources, particularly in those specialist assays that would predict the ability of the chosen lead class to successfully yield an approval in a particular therapeutic field. The process is therefore driven mainly by consideration of activity against the target. Therefore chemotypes with adequate but less than maximal potency for the target but freedom from damaging side activity remain undetected in this process. 

Methods to predict the hydrolysis rates of organic compounds for use in the environmental assessment of pollutants have not advanced significantly since the first edition of the Lyman Handbook (Lyman et al., 1982). Two approaches have been used extensively to obtain estimates of hydrolytic rate constants for use in environmental systems. The first and potentially more precise method is to apply quantitative structure/activity relationships (QSARs). To develop such predictive methods, one needs a set of rate constants for a series of compounds that have systematic variations in structure and a database of molecular descriptors related to the substituents on the reactant molecule. The second and more widely used method is to compare the target compound with an analogous compound or compounds containing similar functional groups and structure, to obtain a less quantitative estimate of the rate constant. 

Target Information database - The Database contains information such as Protein-Protein interactions, Metabolic and Signaling Pathways, Transcription factors, post-Translational modifications, Disease information, various Drugs and Clinical compounds and the Companies of interest. 

Further similarity criteria include conversion of the target by performing hydrolysis, oxidation, reduction, elimination, or ozonolysis. The converted target compound is again compared with database molecules to find similar structures. 

The active development, support, and distribution of WODCA was stopped in 2005. The distributor. Molecular Networks — a spin-off of Gasteiger s research team — is currently developing a Web-based expert system called Retrosynthesis Browser (RSB) for retrosynthetic analysis of a given target compound. RSB scans reaction databases to suggest new synthetic routes and simultaneously searches in catalogs of available starting materials for the proposed precursors. 

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