Expanding the chemical space
Our way of virtual library generation
Plexus Design uses ChemAxon’s scaffold-based enumeration and takes advantage of our extensive Markush technology to generate ‘self-tuned’ libraries of the most valuable chemical spaces for exploration. Defining scaffolds and R-group definitions uses Marvin JS, a novel web-based chemical sketcher, which includes wizards for R-group drawing to make things simple and intuitive. Once the Markush is assembled, the enumeration process is displayed on a clear interface making the operation easy to understand.
Plexus Design also offers reaction-based enumeration that relies on our well-established Reactor technology to generate chemically feasible compound libraries. The basis of the process is defining a virtual chemical transformation according to which the reactant molecules are combined. Users can create their own transformation or can choose from a pre-designed set of reactions curated by ChemAxon experts. Reaction-based enumeration is available in a simple optimized interface, to enable powerful and fast enumeration of virtual libraries.
Exploration of the resulting chemical space starts with mapping and understanding the physicochemical properties of the individual molecules contained by the enumerated libraries. One of Plexus Design’s key features comes from the complete integration of ChemAxon’s structure-based property calculations (logP, pKa, TPSA, Elemental Analysis, Solubility, etc.). Results of quick, on-the-fly calculations are displayed in a “show me everything I know about this compound” fashion, facilitating the decision making process.