Medicinal chemistry substructure search

The search for structural fragments (substructures) is very important in medicinal chemistry, QSAR, spectroscopy, and many other fields in the process of perception of pharmacophore, chromophore, or other -phores. 

Smaller companies tend to have fewer concerns around, for example, system scalability, global WAN performance, and complex systems integration. They are rather more driven by the pure functionality of the ELN that is addressing the specific scientific disciplines of interest. Key drivers in this sector of the market have been medicinal chemistry departments, where the obvious benefits of searching existing reactions by substructure and reaction transformations, the ability to automate stoichiometry calculations, the ability to load spectral information, etc. have made for easy adoption and clear and realizable benefits. 

In the first instance, we wanted to find close analogues of the reported hit. Such compounds would probably not make ideal chemical starting points because they are too close to the intellectual property space of the reference compound. In this case, it was of value to understand the S AR of a new target and provide active compounds to help with assay validation. To perform these searches, we used 2D fingerprints complemented with substructure searches. The substructure search is still a valuable tool in this regard as it ensures all available compounds with the specific scaffold or chemotype are identified and screened. This satisfies the medicinal chemistry aim of mapping the SAR around chemotypes. 

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