Calculations_Design Hub

Design Hub

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


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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Features

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.

Features

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.

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

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.

Knowledge Hub

Resources

Learn more about Design Hub

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Products General

Design HUB for Drug Discovery

This application study will put Design Hub, our design and idea management platform in the focus.

Design Hub End User View

The talk covers the implementation of Design Hub in the scope of BI’s eDesign landscape.

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Patent application management using ChemCurator and Design Hub at Sprint Bioscience

Sprint Bioscience develops small molecule medicines, focusing on cancer and tumor metabolism.

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Lipophilicity, pKa and solubility are key descriptors in drug design. Their importance to both pharmacokinetic exposure (ADME) and pharmacodynamic response (effect on target and off-targets) have been thoroughly studied and described in the literature.

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