Computational Chemistry | Drug Discovery | Pharmaceutical Sciences Evaluating GPCR modeling and docking strategies in the era of deep learning-based protein structure prediction. December 22, 2022
Bioinformatics | Drug Discovery | Pharmacology Improved compound-protein interaction site and binding affinity prediction using self-supervised protein embeddings. December 16, 2022
Chemistry | Drug Discovery | Pharmacology HiGNN: A Hierarchical Informative Graph Neural Network for Molecular Property Prediction Equipped with Feature-Wise Attention. December 15, 2022
Computational Biology | Drug Discovery A deep transfer learning-based protocol accelerates full quantum mechanics calculation of protein. December 14, 2022
Bioinformatics | Computational Biology | Drug Discovery ReMODE: a deep learning-based web server for target-specific drug design. December 12, 2022
Drug Discovery | Pharmacology Development of In Silico Models for Predicting Potential Time-Dependent Inhibitors of Cytochrome P450 3A4. December 2, 2022
Drug Discovery | Protein Design | Protein structure prediction Improved model quality assessment using sequence and structural information by enhanced deep neural networks. December 2, 2022
Chemistry | Drug Discovery Exposing the Limitations of Molecular Machine Learning with Activity Cliffs. December 1, 2022
Bioinformatics | Drug Discovery | Pharmacology GIFDTI: Prediction of drug-target interactions based on global molecular and intermolecular interaction representation learning. November 29, 2022
Bioinformatics | Drug Discovery ToxMVA: An end-to-end multi-view deep autoencoder method for protein toxicity prediction. November 26, 2022
Artificial Intelligence | Drug Discovery Deep learning in drug discovery: an integrative review and future challenges. November 23, 2022
Drug Discovery | Pharmacology DRlinker: Deep Reinforcement Learning for Optimization in Fragment Linking Design. November 21, 2022