Applications & Toolkits
OpenEye's applications and toolkits empower scientists with powerful computational chemistry capabilities built for the speed and scale that modern drug discovery research demands. Trusted by global pharmaceutical leaders and cutting-edge biotechs alike, they are the building blocks of early drug discovery.
Applications
OpenEye’s downloadable applications provide scientists with the tools to help design bioactive molecules that meet potency and selectivity goals. Combining scientific innovation with professional software development, our applications are well known and trusted for efficiency and robustness.
OpenEye's BROOD accelerates macrocyclic lead optimization through fragment replacement and bioisostere identification, using shape and color overlays to preserve 3D geometry and electrostatics while fine-tuning molecular properties.
pKa and tautomer enumeration for correct protonation states.
Compare electrostatic potential maps of pre-aligned molecules.
Remove undesirable compounds using physical property calculations and functional group knowledge.
Prepare protein and/or nucleic acid structures for biomodeling.
Dock molecules using specific aspects of protein-ligand interactions.
Understand the role of water in molecular interactions such as ligand binding.
Optimize molecular structures with a force field to model 3D molecular structures.
Access comprehensive experimental pKa measurements.
Compare electrostatic potential maps of pre-aligned molecules.
Prepare protein and/or nucleic acid structures for biomodeling.
Understand the role of water in molecular interactions such as ligand binding.
Access comprehensive experimental pKa measurements.
pKa and tautomer enumeration for correct protonation states.
Remove undesirable compounds using physical property calculations and functional group knowledge.
Dock molecules using specific aspects of protein-ligand interactions.
Optimize molecular structures with a force field to model 3D molecular structures.
Cheminformatics and Modeling Toolkits
The OpenEye toolkits are programming libraries for creating custom applications, scripts and/or web services. All of the toolkits are developed in C++ to ensure exceptional performance but are also available to developers in Python, Java, and .NET for maximum flexibility and utility. Each toolkit has its own well documented and stable API with extensive examples.
Compare protein binding sites to unlock critical insights like subtle structural differences that drive selectivity, and broader similarities that allow for drug repurposing and novel target identification.
Streamline the preparation of experimental data files.
Utilize pKa and tautomer enumeration for correct protonation states.
Review and sort molecules based on calculated properties.
Extract, Transform and Load data files for molecular modeling.
Streamline the preparation of experimental data files.
Utilize pKa and tautomer enumeration for correct protonation states.
Extract, Transform and Load data files for molecular modeling.
Compare protein binding sites to unlock critical insights like subtle structural differences that drive selectivity, and broader similarities that allow for drug repurposing and novel target identification.
Review and sort molecules based on calculated properties.
Webinar: Own Your Own Target with Target X
Webinar: Improving the Core: Not Resting on Our Laurels
Webinar: Too Hot, Too Cold, or Past Midnight? Statistical Considerations in Lead Optimization from Goldilocks & Cinderella
Webinar: AI For Drug Discovery
Webinar: Modular Molecular Modeling
Webinar: Exploring the Uncharted: Discovery at Trillion-Scale with ROCS X
Resources
View Our Recent Webinars
On Demand Webinars
Webinar: Target X: An Unobstructed View of Pockets
On Demand Webinars
Webinar: Own Your Own Target with Target X
