Plexus Design

Expanding the chemical space
Plexus Design integrates ChemAxon’s industry-leading library enumeration, property prediction and Markush technology within a simple optimized interface, to enable powerful and fast enumeration of virtual libraries. It is a fully organic part of Plexus Suite that provides a robust virtual library design solution to make your discovery process smarter, better, and more efficient.
Product Type:application
Interfaces:GUI ( Web )

Our way of virtual library generation

Scaffold-Based Enumeration

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_scaffold_enumeration

Reaction-Based Enumeration

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.

Plexus_reaction_based_enumeration

Physicochemical Properties

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.

Plexus_physicochemical_property_viewer

Articles in the library

Plexus Suite

May 11, 2017 - Presentation
Plexus Suite is a web-based software package that accesses, displays, searches and analyzes scientific data. Several ChemAxon tools are integrated into the software suite (with additional…

Instant JChem and Plexus Connect

May 11, 2017 - Presentation
Instant JChem is a desktop application designed for researchers and can be considered as a predecessor of the emerging Plexus Suite. Instant JChem allows you to create, explore, and share…

Rollout of Plexus Connect at GSK, a brief history and update

May 25, 2016 - Presentation
The Instant JChem (IJC) application is a thick client that has been delivered via a desktop application at GSK. The client uses direct connections to the GSK database infrastructure to …

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