Chemical Innovation

Construct virtual chemistry space and capture design ideas to create novel compounds

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Your Challenge

Creating a virtual library that can be accessible from anywhere; characterizing the structures to pick the best performing ones; sharing, modifying and saving your ideas with your colleagues can be a massive cheminformatics challenge.

Our Solution

In Chemaxon’s offering you will find a smart, web-based chemical editor to sketch ideas freely, anytime and anywhere. Your hypothetical structures can be shared and collected on the web at once in a project space thanks for the advantages of our new framework. Capturing the ideas in a virtual world fosters chemical innovation, since shared concepts are inducing further thoughts leading to more and probably better hypotheses compounds.

Generating novel molecules

When a chemical idea pops up - should it be a compound, a complex, a reaction, etc. - it is to be captured immediately. This can be done effortlessly in a convenient scientific environment by using our smart chemical editors (Marvin on desktop, or Marvin JS on web).

Drawing query molecules

Straightforward chemical editor components enable the formulation of structure based questions towards knowledge bases. In complex applications seamless web integration is crucial to fetch data while looking for promising hypothesis compounds. Marvin is our industry leading sketcher in major knowledge solutions, like large database search frontends (ChEMBL, Reaxys, PDB) and third-party applications such as electronic laboratory notebooks (IDBS, Arxpan) or registration systems.

Scaffold-based enumeration with Plexus Design


Our tools are able to sprout into focused chemical space around ideas by guided expansion. Detailed description of the virtual reaction conditions can translate chemical knowledge into the virtual laboratory. Scaffold based enumeration enables rapid and systematic expansion of Markush structures.

Calculators & Predictors

Phys-chem property based triage and validation of the brightest ideas ensure that only high quality compounds are selected for synthesis based on the analysis of the predicted property space.

Chemistry on Cloud

Cloud solutions for sketching, chemical calculations, search, text processing and name to structure conversion provide a powerful platform in a secure environment - without the need of installing any software applications. Chemical objects can be created and saved right away, for free, along with high-quality predicted phys-chem properties.

Collaborative Idea Management Platform

This web-based platform ensures that the right amount of information is projected into the space where it can be exploited to facilitate decision making. Joining information-rich drug design with idea tracking and transparency creates the synergy between solid scientific rationale and project management. Further, integration options such as direct ELN connection or registration into external virtual registry, results in streamlined discovery workflows and contributes to higher performance and consistency.

Drug design idea management with Marvin Live

Success Stories

Marvin Live End User View

The talk covers the implementation of Marvin Live in the scope of BI’s eDesign landscape. Marvin Live was implemented...

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Improving Workflows for Structure-Based Drug Design

How to make better molecules faster is a key challenge in preclinical drug discovery. At Sprint Bioscience we use fra...

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AMRI Leverages Instant JChem for Compound Libraries

AMRI recently launched a Compound Library Consortium (CLC), to deliver 70,000 compounds within 2.5 years for three di...

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Marvin Live to facilitate structure-based drug design

How to make better molecules faster is a key challenge in preclinical drug discovery. At Sprint Bioscience we use fra...

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Related Products

Find the innovation within our tools

Design Hub

A single platform that connects scientific rationale, compound design and computational resources

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THE chemical editor on desktop

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Calculate properties, draw, extract chemical data online

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Markush Tools

Analyze virtual combinatorial libraries & patent Markush structures

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Marvin JS

Our web component for drawing molecules

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A high performance virtual synthesis engine

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Calculators and Predictors

Physico-chemical calculations & predictions (pKa, logP, NMR etc.)

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Get Connected with ChemAxon

Our solutions can be integrated into a wide variety of software environment, with thousands of features supporting scientists. We can help find the best combination for your R&D.

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