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Written by

Lucy White

Posted on

October 15, 2019

The CSD - a valuable tool in modern organic synthesis and drug discovery

We always love hearing feedback from users of our tools and services, especially when they share with us how they've used the CSD to advance their research.  So it was great to hear from Prof. Alexander Dömling and Assis. Prof. Constantinos Neochoritis from the University of Crete, who used the CSD and CCDC tools, including ConQuest, Mogul, CSD-CrossMiner and IsoStar, in their recent research. Read their story below... 

"The Cambridge Structural Database (CSD) is an extremely valuable tool in modern organic synthesis and drug discovery. By performing statistical analyses and data mining of the CSD with its build-in tools (ConQuest, Mogul, CrossMiner and IsoStar), the researcher can deeply and quickly realise a series of things. Knowing the three-dimensional structure of a molecule is of utmost importance in the design of molecules of specific shape and size. This is nowadays applied to the drug design and drug discovery campaigns. With all the structural information in hand, someone can predict at a certain extent the binding mode of a specific molecule in the target of his choice. That is something that we have elaborated in our group. Using for example the IsoStar, we can understand a lot about the reactivity of specific atoms and interactions in many scaffolds and fragments that often appear in the modern organic synthesis. The researcher can predict and verify his/her results with the ones in the database. This was the case in our latest review in Chemical Reviews about the tetrazoles; Tetrazoles via Multicomponent Reactions, Chem. Rev. 2019, 119, 3, 1970-2042 (10.1021/acs.chemrev.8b00564). There, we examined and verified the reactivity of the nitrogen atoms in the tetrazole core and perform various statistical studies based on the IsoStar database. ConQuest is, in my opinion, the most useful “hunting” tool. We can perform a thorough statistical analysis of similar scaffolds, functional groups or inter/intra molecular interactions we might face. In this way, we can understand a lot about the binding mode of a specific scaffold which helps us to more effectively design it. This was exemplified in our recent three research papers with very interesting building blocks and novel scaffolds, published in European Journal of medicinal ChemistryEurJOC 2019, 35, 6132-6137 (10.1002/ejoc.201901187), Glycoconjugates via Phosphorus Ylides, EurJOC 2019, 22, 3632-3635 (10.1002/ejoc.201900434) and the VIP article Structure and Reactivity of Glycosyl Isocyanides, EurJOC 2019, 1, 50-55 (10.1002/ejoc.201801588). Please see below the corresponding figure of the utility of the CSD in our recent work. For more information please contact Professor Alexander Dömling or Assistant Professor Constantinos Neochoritis." csd in modern organic synthesis and drug discovery

Figure 1. CSD in modern organic synthesis and drug discovery


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