A platform that connects scientific rationale, compound design and computational resources.
Chemaxon’s Design Hub for medicinal chemistry from analysis to prioritizing ideas.
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Design Compounds and manage ideas within one platform
A single platform that connects scientific rationale, compound design and computational resources.
This is Chemaxon’s Design Hub for medicinal chemistry from analysis to prioritizing ideas.
Switch from powerpoint files to graphical and chemically searchable hypotheses that are an integral part of the compound design process
Easily work with your trusted phys-chem properties, computational models, novelty issues or purchasable compound catalogs in a rich visual environment
Involve your CROs in the compound progression process using this secure online service.
Follow the DMTA cycle
Analyze collected evidence from biological assays or experimental structural information, extract SAR and make new hypotheses for the next optimization iteration. Store your scientific hypotheses in a “designers ELN” (chemically aware drawing canvases). Create virtual compounds by de novo design or automated solutions and prioritize the best ones based on team opinion and informatics filters. Track progression of the design sets and assign tasks to the team. Communicate and share results with the team and management.
Optimize compound ideas
Generate virtual compounds by de novo design, importing from external workflows, structure based searches in internal or external databases, enumerating or via MMP tools and characterize them based on synthetic feasibility, predictive models for 3D-protein interactions, physchem- and ADMET properties, as well as novelty searches in literature and commercial databases.
Function across teams
Design Hub also facilitates teamwork for the 21st century with dedicated systems that allow integrating external synthesis collaborators into your workflow, without disclosing project details or sacrificing the time of team members by dealing with files or copies of information.
Collaboration with CROs
Collaborate with your Contract Research Organization partners by inviting them into Design Hub. A shared collaboration space to collect ideas, share knowledge and communicate in real-time. Once a project is finished, you can simply opt your partners out of Design Hub, while still keeping the work they completed.
Lead identification and optimization
Collaborate on original research with your medicinal and computation chemist peers. You can track compounds, identify and optimize leads while working with remote teams. Browse legacy projects and build on your internal knowledge base instantly.
Design and optimize molecules - Large Agrochemistry
Design and optimize molecules with your development team, with a readily accessible database on project background, design decisions, and compound series. Track your compounds virtually, with a workflow tailored to your industry.
Learn more about Design Hub
Help & support
Trainer Engine: Translate data to prediction
Trainer Engine makes chemical, physical and biological activity predictions available by streamlining learning from input data with high accuracy, reliability and confidence at scale. The framework simplifies sharing models, and managing the machine learning lifecycle.
Full featured chemical editor for all platforms
Convert chemical names into structures
Smart assistant for patent claim drafting and Markush analysis
Chemical Structure Representation
Standardization and correction of chemical structures
Calculate properties instantly, search chemical data, and draw molecules online
Normalize, check, validate and register chemical compounds
High performance virtual synthesis engine
JChem for Office
Chemical structure handling, data analysis, visualization and reporting capabilities within MS Office
A single platform that connects scientific rationale, compound design and computational resources
Search through tens of millions of chemical compounds and receive relevant query hits in seconds.
Calculators and Predictors
Execute high quality physico-chemical calculations and predictions.
Identify controlled substances with Compliance Checker and assign HS tariff codes with cHemTS - the easy way to comply with chemical regulations.
From clustering and diversity analysis for chemical libraries to 2D and 3D molecular screening
Create, explore and share chemical data
Computer-assisted chemical information extraction and analysis
Design HUB for Drug Discovery
This application study will put Design Hub, our design and idea management platform in the focus.