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Properties Calculations


Early elimination of inappropriate or undesirable compounds from a large set before beginning to use them in modeling studies can provide you better drug-like candidates for your therapeutic projects. OpenEye provides fast molecular properties calculation algorithms suitable for large database preparation for your high throughput screening needs, as well as robust quantum methods for when you need a more rigorous approach.

 

 

Pka prospector example.
Webinar: Target X: An Unobstructed View of Pockets
Webinar: Own Your Own Target with Target X
Webinar: Modular Molecular Modeling
Webinar: ML-Enabled integration of affinity prediction and lead discovery: 3D-QSAR
Webinar: Novel Hits from Beyond the Known: ROCS X
Webinar: Exploring the Uncharted: Discovery at Trillion-Scale with ROCS X
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