Computational Chemistry | Pharmaceutical Science Artificial Intelligence and Machine Learning Technology Driven Modern Drug Discovery and Development. February 11, 2023
Chemical Engineering | Computational Chemistry | Materials Science Predicting Structural Properties of Pure Silica Zeolites Using Deep Neural Network Potentials. February 3, 2023
Bioinformatics | Computational Chemistry | Pharmacology Generative and reinforcement learning approaches for the automated de novo design of bioactive compounds. January 25, 2023
Bioinformatics | Computational Chemistry | Drug Discovery | Pharmacology COMA: efficient structure-constrained molecular generation using contractive and margin losses. January 19, 2023
Computational Chemistry | Drug Discovery On the ability of machine learning methods to discover novel scaffolds. December 27, 2022
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