The OpenEye's 3D-QSAR creates models and predictions for potency or binding affinity based on descriptors from 3D conformers of molecules.
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Molecular modeling and cheminformatics software tools built in the cloud to accelerate lead discovery and optimization in drug development.
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OpenEye 3D QSAR Models Documentation¶ · A Model of Multiple Models · Model Descriptors · Machine Learning Methods · 3D Conformer Generation · Applicability Domain ...
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OpenEye 3D QSAR Models - Cube Documentation¶ · Descriptor Calculation · Descriptors Calculated for Bulk Storage · Hyperparameter Optimization · Model Optimization ...
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The 3D QSAR Model: Interpretation Floe is a tool for interpreting kernel-PLS models. The model interpretation floe requires a dataset of a model obtained from ...
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The Toolbox is a free software application that supports reproducible and transparent chemical hazard assessment.
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3D-QSAR.com offers user friendly and advanced tools for developing either ligand-based or structure-based 3D QSAR models and performing common useful ...
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ROCS is a powerful virtual screening tool which can rapidly identify potentially active compounds by shape comparison.
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