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Chemaxon Compound Registration

End-to-end registration out of the box

Compound registration system for the future

Are you ready to stop maintaining a custom-built registration system? Do you need software you can rely on to standardize all input, fix or report errors and keep your compound database in order?

We have a solution for you.

Compound Registration provides uniqueness check for different modalities: small molecules including salts, multi-component compounds and polymers, as well as peptides. It comes with a fully functional, preset registration workflow you can customize in detail to fit your business logic.

You can automatically take compounds through normalization and quality check before registration or intervene in case any criteria are violated. Compound Registration fixes most issues, moving exceptions to a staging area to handle manually.

Want to get Compound Registration for your team? Book a demo or visit the Chemaxon support portal.

Structure validation

Compound Registration allows you to apply strict validation and normalization rules on your chemical structures and peptide sequences, then rigorously check for duplications considering stereoisomers, tautomers, isotopes and salt forms.

Stereochemistry and tautomer handling

Compound Registration’s industry-standard stereochemical and tautomer representation along with its sophisticated multi-component handling ensures that even the most complex compounds are registered with ease.

Highly performant registration

Compound Registration supports a reliable and performant registration workflow even in the case of multi-million databases and when uploading files with tens of thousands of compounds.

Bulk registration

Compound Registration provides flexible structure validation and field mapping even when uploading complete compound libraries. It enforces your business rules no matter if your compounds originate from your ELN or are part of a shipment from your CRO.

Compute supplementary data

Compound Registration automatically populates fields with IUPAC names or selected compound properties during your registration process. No more empty data fields when searching in your compound database.

Amend registered entities

Compound Registration supports post-registration modifications in case of error correction or misrepresented compounds. Validation and normalization rules are enforced in case of amendments as well, while the compound IDs are properly re-organized according to the structure changes.

Beyond small molecules

Compound Registration registers peptides based on HELM notation, validating every sequence against your monomer library and automatically generating the corresponding chemical structure. Linear, cyclic and multi-chain peptides are supported, and the capabilities you rely on for small molecules — validation, duplicate checking, bulk upload, amendment and API access — are available for peptides as well.

Building blocks under control

Compound Registration provides a centrally managed monomer library that serves as the single source of truth for your peptide building blocks. Curate and extend natural and non-natural monomers from the administrative UI, with role-based access control determining who can add or modify monomers, so every HELM-based registration resolves against consistent, approved definitions.

With Compound Registration, your data is secure

Certara 信息安全管理体系(ISMS)已通过 ISO 27001 认证。我们已实施严密的安全控制措施,完成严格的风险评估,并持续改进。Compound Registration ensures full compliance with global data protection standards, offering peace of mind for sensitive analysis.

了解更多信息,请访问我们的信任中心

为什么选择 Certara?

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

  • 早期药物发现是 Certara 核心专业领域,由该领域资深权威专家团队提供技术支持
  • 来自药物研发界的活跃用户社群,驱动我们持续优化解决方案,满足创新研究的动态需求

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 ZhangSr. Director, Cheminformatics and AI/MLCellarity

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Make the most of Compound Registration

Work with our services team dedicated to integrating Compound Registration 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.

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