Synthesis and Software (part 1)

"Computer Aided Synthesis Design"

Sepy 2, 2015

Since my first contact with Computer Aided Synthesis Design software back in 2009 I became very attracted to this kind of systems. At that time, I started to use ICSYNTH in a very early development stage with a very complex and "boring" user interface and working on a java applet that I can say now it was not really nice (things have drastically chaged in the new versions). Years later I had the opportunity to use ARChem developed by SimBioSys Inc. (thanks to Dr. Orr Ravits who kindly allowed me to try the system) (for a CASD review by Dr. Ravits click here). I will not give now my personal opinion about these two wonderful CASD systems, but I'll just say that both perform quite well and give enough information to the user to develop new synthetic routes for the target molecules in hand. However, what I would like to talk about it's the possibility to apply some of these CASD systems not for retrosynthesis purposes but for synthesis instead. Applying the same concept (using reaction databases as knowledge-based), one could find all possible reactions available for a given starting material, and thus generate new molecules (virtually speaking). Obviously, this simple "switch" in the system implies a number of complications, both from technical and chemical aspects. In any case, the fact is that nowadays exist a number of systems that allow to generate virtual molecules applying selected reactions to a given starting material.

The list of available software for "Reaction-based Compound Design" is, for sure, longer than the 4 systems I mention above and unfortunately I have not try them all. But what I can say about these four systems is that only ICFRP applies random reactions (in some cases weird reactions) to a starting material, while the other systems used a combination of very well known (and robust) reaction set together with a number of possible reagents.

Which one is the best?, well I would need to try them all for real to make that judgment, but still it would be just my personal opinion...

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