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Chemaxon Design Hub

Your molecular design & tracking platform turning drug discovery into a team sport

One drug discovery platform for your team

Is your discovery team held back by coordination challenges and fragmented information? Do you lack clarity on priorities, struggle to find key data, access alternative ideas or integrate in-silico insights into decisions?

We have the right platform for your medicinal chemistry team.

Design Hub clearly shows current project priorities, recent progress and bottlenecks. Its built-in secure sharing features ensure easy collaboration with colleagues and external partners.

Design Hub allows scientists to navigate molecules, find their status, priority, suggested alternatives and all related data in an organized way with industry-leading search and calculation functions based on our industry-standard chemical intelligence.

Design Hub use cases

Project management

  • Show molecules by status and team member
  • Share information with CROs
  • Optimize processes using historical project data

Medicinal chemistry

  • Capture and link design ideas and hypotheses
  • Test ideas in-silico
  • Prioritize molecule ideas for synthesis
  • Track synthesis progress

Computational chemistry

  • Create and share custom prediction tools
  • Unify the format of collected data across your team
  • Maximize computational tool usage in decision support
  • Share binding hypotheses

Synthetic chemistry

  • Identify the highest priority synthesis target
  • Access rationale, molecule details and alternative ideas
  • Share synthesis progress updates
  • Provide expert feedback on synthetic accessibility

Automatic status updates

Design Hub can connect to your substance registration system to deliver automatic status updates, reflecting where each compound stands in the synthesis process.

Interactive 3D visualization

Design Hub provides the capability to display all predicted data on your virtual molecules including 3D modelling. The interactive protein-ligand viewer can be used to compare the binding poses of the best ideas.

SAR analysis

Design Hub’s R-group analysis features allow creating simple SAR matrices to generate missing molecules or find trends in external data.

Reaction enumeration

Design Hub’s reaction enumeration capability lets you generate diverse sets of potential molecules for evaluation. All based on expert-curated rules that cover typical organic chemistry reactions.

Project progress report

Design Hub provides project reports that contain all historical data on compound and status progression ready for analysis and comparison with other data points.

Live calculations

Design Hub provides an easy way to sketch molecule ideas. Draw it, pick the properties you need one by one or use project defaults and watch the results update in real time.

Plugin API

Design Hub’s plugin API provides you an open and flexible way to fit new tools into your workflows like the latest machine learning models or third party applications.

Chemical intelligence

Design Hub includes our chemical intelligence to provide accurate handling for stereochemistry and tautomers along with a chemical search engine allowing you to get results based on substructure, similarity or matched pairs.

With Design Hub, your data is secure

Certara holds ISO 27001 certification for Certara’s Information Security Management System (ISMS). We have implemented robust security controls, undergone rigorous risk assessments, and continuously strive for improvement. Design Hub ensures full compliance with global data protection standards, offering peace of mind for sensitive analysis.

Learn more in our Trust Center

Why Certara

Certara delivers leading-edge solutions that empower scientists to make data-driven decisions, accelerating drug discovery timelines and improving outcomes.

  • Early drug discovery is a core area of expertise at Certara, supported by a team of highly experienced and renowned experts in the field.
  • The dynamic community of users from drug discovery empowers us to continuously refine our solutions to meet the ever-evolving demands of innovative research.

Using Chemaxon’s suite of tools as core components of our chemistry workflows, they save us time while supporting strong, science-driven decisions. What sets them apart is that their team is professional, approachable, and genuinely invested in helping us succeed.

Xin Zhang
Sr. Director, Cheminformatics and AI/ML
Cellarity

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Make the most of Design Hub

Work with our services team dedicated to integrating Design Hub into your systems. Benefit from expert consultation and training, hands-on guidance with deployment, integration, workflows, data migration and custom development tailored to your business goals.