— The Evolution of Molecular Design

The Evolution of Molecular Design

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    LEAD DISCOVERY

    LEAD DISCOVERY

    Searching large numbers of molecules to find the small fraction with biological activity is a challenging problem. Want to search millions of molecules in fractions of a minute using 3D similarity? 

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    LEAD OPTIMIZATION

    LEAD OPTIMIZATION

    Generation of new ideas for structural modification of a lead molecule can be straightforward; prioritizing those ideas is difficult. Want to find new directions for your discovery project? 

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    CUSTOMIZATION

    CUSTOMIZATION

    OpenEye offers a custom coding service to help customers develop and deploy solutions specific to their problems and their workflows. Want to see if our custom coding service could help your endeavor?  

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    CHEMINFORMATICS

    CHEMINFORMATICS

    OpenEye offers an extensive set of cutting-edge cheminformatics toolkits across a wide range of platforms and languages. Want to integrate your disparate chemical information and turn it into focused knowledge?  

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    CRYSTALLOGRAPHY

    CRYSTALLOGRAPHY

    AFITT is the only software available to offer a fully automatic ligand fitting process that optimizes ligand fit to density while minimizing conformational strain. Want to obtain significantly better ligand conformations within refined structures? 

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    DATABASES

    DATABASES

    OpenEye offers 3 types of databases: pre-computed OMEGA libraries (eMolecules & Namiki), the Iridium Database and pKa Data. Want to see how these data can enhance your results?

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    DATABASE PREPARATION

    DATABASE PREPARATION

    A properly prepared database is the first step towards a successful virtual screening campaign. Want to find out how to remove undesirable compounds, handle tautomers and charges, and generate conformers once for rapid downstream applications?

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  • Molecular Design Platform Accelerating Research For Huntington’s Disease


    OpenEye Scientific and CHDI Foundation Announce Collaboration on Small-Molecule Computational Research for Huntington's Disease

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  • Searching at the Speed of Byte

    Accelerating Similarity and Substructure Searches

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  • OpenEye Releases Additional Giga-scale Virtual Screening COVID-19 Results

    Data Available for Public Use

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  • OpenEye Applications v2020.0 and OpenEye Toolkits v2020.0 Released


    This release includes several key updates and improved features to increase speed and functionality.

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  • OpenEye Scientific is Hiring!

    It could be you!

    Visit our career page for information on job opportunities at OpenEye.

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