Our technology enabled library set is built on two main pillars
: At first, we use an automated high-throughput hydrogenation platform, developed by ThalesNano, towards transforming 2D compounds into 3D. The underlined microflow reactors are utilizing superb heat and mass transfer characteristics, given by the dimensions of the reaction space, to reach novel chemistry, as well as they allow us to perform previously avoided hazardous reactions by in situ hydrogen generation via the electrolysis of water (http://thalesnano.com/flow-university/how-flow-chemistry-can-benefit-you
). However, not only we use novel and patented technology during compound synthesis, we also combine that with the tremendous knowledge in in silico
design. We apply numerous highly sophisticated cheminformatics workflows towards creating diverse libraries. These workflows include steps for standardizing compounds in large databases, filtering based on physicochemical parameters, excluding undesired and toxic functionalities, running reactions based on compiled hydrogenation rules, predicting isomers, applying novelty search, conducting reaction enumeration and so on.Ok, so what’s the linkage? How to connect synthesis with design? Well, the “devil is in the details”, which in this particular case means that the hydrogenation rules used in the library design part are from real life experiences collected over decades of work, and turned wisely back into our know-how DB, the base point for all design.