Biomolecule structural data management
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Chemaxon is a software and services provider founded in 1998 with headquarters in Budapest and around 250 employees worldwide. Their software supports drug discovery workflows from target identification through clinical trials. They provide tools for biomolecule data management to help with challenges like understanding biological context across teams and preventing data silos. Their software allows users to model, register, standardize, visualize, and design complex biomolecules like peptides, oligonucleotides, conjugates, proteins and antibodies to facilitate collaboration in biotherapeutic fields.
Biomolecule structural data management
- 2. Agenda Introduction Who are we? Biotherapeutics Opportunities, challenges What is a biomolecule? Overview Features for handling complex biomolecules
- 3. Chemaxon facts in a nutshell Founded in 1998 (HQ in Budapest) 100% independent software & service provider ~250 employees worldwide >30 software products
- 4. Identify & validate targets Lead design & discovery Lead optimization Preclinical candidate selection Clinical Trials (I, IIa/IIb, III) Post- approval Phase Chemaxon software supported workflows Design Hub Marvin Phys-chem calculators JChem Engines Reactor technology Chemicalize JChem for Office Registration Patent drafting Compliance Checker ChemCurator Instant JChem Where do we fit in a drug discovery workflow
- 5. Biotherapeutic fields Synthetic peptides Therapeutic RNAs Recombinant proteins Antibodies Conjugates
- 6. Opportunities in biotherapeutics Emerging trend in developing novel biotherapeutics ● “Drugging the undruggable” ● Improving biological/chemical stability, specificity and potency ● Improving biomolecule delivery Specialized teams and organizations need to collaborate ● Chemistry and biology meet ● Outsourcing R&D activities
- 7. Data management challenges Understanding biological and chemical structural context ● internal and external R&D departments ● manufacturers Data silos ● Excel spreadsheets Increasing complexity of biomolecules ● decreases the visual interpretation efficiency ● increases the time spent on designing structure
- 8. What is a biomolecule? eBmt MeV MeL MeL dA A MeL MeV MeL Abu Sar https://pubchem.ncbi.nlm.nih.gov/compound/Ciclosporin#section=3D-Status Abu-Sar-MeL-MeV-MeL-A-dA-MeL-MeL-MeV-eBmt
- 10. Biomolecule features overview Model and register biological entities Chemically modified entities ● peptides, oligonucleotides, conjugates etc. Biological entities ● proteins, antibodies etc. Biological tools and reagents ● plasmids, cell lines etc.
- 11. Biomolecule features overview Standardize biomolecules Standardize complex biomolecules ● with HELM (Hierarchical Editing Language for Macromolecules) ● set nomenclature and chemical definition of building blocks Standardize chemical structures ● to achieve uniformity in your chemical representation ● modify chemistry and perform visual transformations
- 12. Biomolecule features overview Visualize and design entities Interpret complex structures Scientists can easily read and share biomolecule structure information (peptides, oligonucleotides and conjugates) Design modifications Introduce novel sequence and/or chemical patterns.
- 13. Biomolecule features overview Monomer library management Capture atomic level of detail The monomer library enables fast and easy way for scientists to interpret and construct atomic level representations Customize monomers Work with generic or novel chemistry