by Thanos Panagiotidis | Oct 30, 2019 | Presentations and Webinars, Videos
pKa Prediction using Quantum Mechanics and Machine Learning Held on 29 October 2019. The dissociation of a proton from a heteroatom has a significant influence on the charge distribution and interactions of a molecule, influencing many important molecular properties... by Thanos Panagiotidis | Oct 29, 2019 | News
Novel features include a unique pKa model, combining quantum mechanics and machine learning methods, and extended capabilities in structure-based design. CAMBRIDGE, UK, 28 October, 2019 – Optibrium™, a developer of software for drug discovery, today announced the... by Thanos Panagiotidis | Oct 22, 2019 | StarDrop Modules and Features, Videos
Predicting pKa in StarDrop’s ADME QSAR module This short video gives an introduction to the model of pKa in StarDrop’s ADME QSAR module. This model combines quantum mechanics and machine learning to accurately predict acid dissociation constants for your... by Thanos Panagiotidis | Oct 22, 2019 | StarDrop Modules and Features, Videos
StarDrop’s SeeSAR View module This short video gives an introduction to StarDrop’s SeeSAR View module, which enables you to visualise your ligands in their protein environment and identify the key interactions driving binding affinity in 3D. These... by Thanos Panagiotidis | Oct 22, 2019 | StarDrop Modules and Features, Videos
StarDrop’s SeeSAR Affinity module This short video gives an introduction to StarDrop’s SeeSAR Affinity module, that uses the award-winning HYDE scoring method to analyse your ligand’s binding affinity, related to free energies with visual atomic...
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