Design of synthetically accessible virtual libraries with Plexus

presentation · 5 years ago
by György Pirok, Zsolt Mohácsi, András Strácz, Ágnes Peragovics, Anna Tomin (ChemAxon)
Plexus Plexus Discovery

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 (Figure 1.).

libdesign in Plexus

Figure 1. The Library Design module of Plexus

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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