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Chemaxon Discovery Toolkit

Cheminformatics tools for drug discovery

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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.

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

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Elemental Analysis

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Partitioning

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Solubility

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NMR Predictor

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Structural Calculations

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Isomers

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Protonation

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Standardizer

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Structure Checker

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Reactor

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Markush Enumeration

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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.

Descriptor Generation Toolkit

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Structure Preparation Toolkit

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Structure Enumeration Toolkit

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Naming Toolkit

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With Discovery Toolkit, your data is secure

Certara holds ISO 27001 certification for Certara’s Information Security Management System (ISMS). We have implemented robust security controls, undergone rigorous risk assessments, and continuously strive for improvement. Discovery Toolkit ensures full compliance with global data protection standards, offering peace of mind for sensitive analysis.

Learn more in our Trust Center

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Why Certara

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

  • Early drug discovery is a core area of expertise at Certara, supported by a team of highly experienced and renowned experts in the field.
  • The dynamic community of users from drug discovery empowers us to continuously refine our solutions to meet the ever-evolving demands of innovative research.

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

Book a Demo

Discovery Toolkit contains every cheminformatics toolkit we have to offer.

For more specific needs, we offer workflow-specific bundles:

  • Descriptor Generation Toolkit
  • Structure Preparation Toolkit
  • Structure Enumeration Toolkit
  • Naming Toolkit

 

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