Chemoinformatics | Pharmaceutical Sciences Compressed graph representation for scalable molecular graph generation. January 12, 2021
Computer-Aided Drug Design | Pharmaceutical Sciences DockingApp RF: A State-of-the-Art Novel Scoring Function for Molecular Docking in a User-Friendly Interface to AutoDock Vina. December 18, 2020
Chemistry | Pharmaceutical Sciences Quantitative analysis of excipient dominated drug formulations by Raman spectroscopy combined with deep learning. December 11, 2020
Bioinformatics | Chemical Biology | Pharmaceutical Sciences Layer-wise relevance propagation of InteractionNet explains protein-ligand interactions at the atom level. December 4, 2020
Chemistry | Pharmaceutical Sciences REINVENT 2.0: An AI Tool for De Novo Drug Design. October 29, 2020
Chemistry | Data Science | Pharmaceutical Sciences Accurate predictions of aqueous solubility of drug molecules the multilevel graph convolutional network (MGCN) and SchNet architectures. October 16, 2020
Bioinformatics | Computational Biology | Pharmaceutical Sciences Multitask deep networks with grid featurization achieve improved scoring performance for protein-ligand binding. October 15, 2020
Chemistry | Pharmaceutical Sciences ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning. September 14, 2020
Computer Science | Pharmaceutical Sciences Guidelines for RNN Transfer Learning Based Molecular Generation of Focussed Libraries. July 13, 2020
Bioinformatics | Chemistry | Pharmaceutical Sciences Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery. July 1, 2020
Manufacturing | Pharmaceutical Sciences Deep learning for continuous manufacturing of pharmaceutical solid dosage form. June 14, 2020
Medicinal Chemistry | Pharmaceutical Sciences Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data. June 1, 2020