Biochemistry | Computational Chemistry | Hepatology Hepatoprotective Activity of Lignin-Derived Polyphenols Dereplicated Using High-Resolution Mass Spectrometry, In Vivo Experiments, and Deep Learning. December 23, 2022
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
Computational Chemistry | Molecular Dynamics DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space. November 29, 2022
Bioinformatics | Computational Chemistry | Pharmacology A New Hybrid Neural Network Deep Learning Method for Protein-Ligand Binding Affinity Prediction and De Novo Drug Design. November 26, 2022
Computational Chemistry | Drug Discovery | Pharmacology Bridging the Gap between Target-Based and Cell-Based Drug Discovery with a Graph Generative Multitask Model. November 19, 2022
Computational Chemistry | Materials Science Bypassing backmapping: Coarse-grained electronic property distributions using heteroscedastic Gaussian processes. November 8, 2022
Chemistry | Computational Chemistry | Materials Science Effects of orbital angles on the modeling of conjugated systems with curvature. November 7, 2022
Biophysics | Chemistry | Computational Chemistry Multireference Generalization of the Weighted Thermodynamic Perturbation Method. November 3, 2022
Artificial Intelligence | Computational Chemistry | Pharmacology Deep generative molecular design reshapes drug discovery. October 28, 2022
Bioinformatics | Computational Chemistry | Pharmacology Pre-Training of Equivariant Graph Matching Networks with Conformation Flexibility for Drug Binding. October 6, 2022
Bioinformatics | Chemoinformatics | Computational Chemistry Multi-Task Neural Networks and Molecular Fingerprints to Enhance Compound Identification from LC-MS/MS Data. September 23, 2022
Bioinformatics | Computational Chemistry | Drug Discovery Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures. September 13, 2022