☀️ Don't miss this #DigitalDiscovery read! ✨ Leonardo Sandonas et al. introduce QUED, a hybrid QM/ML framework that integrates molecular structure and electronic information to deliver accurate predictions of physicochemical and biological properties. ➡️
Assessing the performance of quantum-mechanical descriptors in physicochemical and biological property prediction
Machine learning (ML) approaches have drastically advanced the exploration of structure–property and property–property relationships in computer-aided drug discovery. A central challenge in this field is the identification of molecular descriptors that can effectively capture both geometric- and electronic structur
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