Ágnes Peragovics (ChemAxon): Design of synthetically accessible virtual libraries with Plexus

Virtual enumeration of chemical reactions as part of virtual library design plays a pivotal role in designing potential drug molecules and generating new ideas. Reactor is the reaction enumeration tool of ChemAxon that has been recently integrated into Plexus, a web application for chemists.

In addition to working with SMARTS and RDF based reaction schemas, the Plexus Library Design module also contains 229 ChemAxon-curated organic chemical reactions that cover the basic palette of a preparative chemist. The reactions are diverse regarding functional groups involved and reaction mechanisms. In order to ensure the chemically feasible synthesis of the suggested products, a set of reaction rules are also applied that obey chemoselectivity, regioselectivity and stereoselectivity considerations.

Our study focuses on the virtual enumeration of commercially available compounds with a set of highly reliable and well-known organic chemical reactions. The products can be further analysed and filtered to ensure that molecules fulfill the criteria of drug-likeness and possess appropriate physicochemical properties for further optimization. The derived subset of the product molecules -- in spite of existing only in virtual space -- may be good starting points in drug discovery programmes.

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