by Marina Chenery | Oct 30, 2019 | Webinars
pKa Prediction using Quantum Mechanics and Machine Learning 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 which include...
by Marina Chenery | 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 Marina Chenery | Oct 22, 2019 | StarDrop Modules and Features, Videos
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 compounds. If you can’t play the video above, please...
by Marina Chenery | 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...