Computational Chemistry | Drug Discovery | Pharmacology MedGAN: optimized generative adversarial network with graph convolutional networks for novel molecule design. January 12, 2024
Computational Chemistry | Drug Development | Pharmaceutical Sciences DrugHIVE: A Deep Hierarchical Variational Autoencoder for the Structure-Based Design of Drug-Like Molecules. January 8, 2024
Computational Chemistry | Pharmaceutical Sciences | Structural Biology Structure-based, deep-learning models for protein-ligand binding affinity prediction. January 4, 2024
Bioinformatics | Computational Chemistry | Drug Discovery | Pharmacology A deep learning framework for predicting molecular property based on multi-type features fusion. December 31, 2023
Computational Chemistry | Drug Discovery Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library Docking. December 29, 2023
Computational Chemistry Deep learning algorithms applied to computational chemistry. December 27, 2023
Bioinformatics | Computational Chemistry Enhancing Ligand Pose Sampling for Molecular Docking. December 11, 2023
Bioinformatics | Computational Chemistry | Pharmacology FIAMol-AB: A feature fusion and attention-based deep learning method for enhanced antibiotic discovery. December 6, 2023
Chemistry | Chemoinformatics | Computational Chemistry Putting Chemical Knowledge to Work in Machine Learning for Reactivity. December 4, 2023
Chemistry | Computational Chemistry | Materials Science Deep learning workflow for the inverse design of molecules with specific optoelectronic properties. November 17, 2023
Computational Chemistry | Machine Learning Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functional. November 16, 2023
Bioinformatics | Computational Chemistry | Pharmacology Integrated Molecular Modeling and Machine Learning for Drug Design. October 26, 2023