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Chemaxon Discovery Toolkit

Cheminformatics tools for drug discovery

Discovery Toolkit

The process of drug discovery is weighed down by uncertainty at every point, further escalated by fragmented and often incomplete data.

The Discovery Toolkit provides you with top notch chemical intelligence including all our toolkit bundles; all calculators, predictors and structure preparation tools through all available programmatic interfaces for easy integration. Minimize uncertainty in drug discovery and other research domains supported by cheminformatics with our industry-standard scientific accuracy.

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Discovery Toolkit gives you

Reliable results

Avoid the inaccuracy of in-silico data leading you to dead end candidates.

Discovery Toolkit provides you with reliable scientific calculations and predictions built by scientists for scientists, trusted by the biggest pharmaceutical companies.

Technical versatility

Regardless of the technical environment, you need the same reliable calculations to progress.

Discovery Toolkit provides you with a well-maintained REST API, Python API, Java API and command line interface to make sure you can work in any environment.

Stable foundation

You can’t afford your tools breaking down due to unreliable updates.

Discovery Toolkit is watched over by a team of experts to make sure its scientific accuracy remains the industry standard and delivers a stable technical foundation you can build on.

Toolkit Offerings

Tools	Discovery Toolkit	Descriptor Generation Toolkit	Structure Preparation Toolkit	Structure Enumeration Toolkit	Naming Toolkit
hERG Inhibition	●	●	×	×	×
Elemental Analysis	●	●	×	×	×
Partitioning	●	●	×	×	×
Solubility	●	●	×	×	×
NMR Predictor	●	●	×	×	×
Structural Calculations	●	●	×	×	×
Isomers	●	●	●	×	×
Protonation	●	●	●	×	×
Standardizer	●	×	●	×	×
Structure Checker	●	×	●	×	×
Reactor	●	×	×	●	×
Markush Enumeration	●	×	×	●	×
Chemical name and structure conversion	●	×	×	×	●

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Workflow-Specific Toolkits

Our workflow-specific offerings are designed to serve your needs with a targeted subset of tools bundled together.

With Discovery Toolkit, 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。Discovery Toolkit 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 提供尖端解决方案，赋能科学家基于数据驱动决策，加速药物研发进程并提升成果产出。

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

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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.