Design Hub
A compound design and
tracking platform for drug discovery teams and their external
collaborators that connects scientific hypotheses, candidate compound
selection and computational capabilities.
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Summary
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.
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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.
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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.
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Benefits
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.
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| Use Cases |
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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.
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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.
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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. |
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