Artificial Intelligence | Neurology | Pharmacology PED: a novel predictor-encoder-decoder model for Alzheimer drug molecular generation. May 1, 2024
Drug Discovery | Material Science | Polymer Science Enhancing molecular design efficiency: Uniting language models and generative networks with genetic algorithms. April 22, 2024
Chemistry | Materials Science Automatic Prediction of Peak Optical Absorption Wavelengths in Molecules Using Convolutional Neural Networks. February 29, 2024
Bioinformatics | Drug Discovery | Pharmaceutical Chemistry Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space. February 1, 2024
Bioinformatics | Drug Discovery | Pharmacology Enhancing reinforcement learning for de novo molecular design applying self-attention mechanisms. October 30, 2023
Biophysics | Neurology | Pharmacology An in silico investigation of Kv2.1 potassium channel: Model building and inhibitors binding sites analysis. October 4, 2023
Pharmacology | Virology De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico. August 17, 2023
Artificial Intelligence | Drug Discovery | Pharmacology A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation. April 13, 2023
Other Molecular Generative Model via Retrosynthetically Prepared Chemical Building Block Assembly. January 3, 2023
Biochemistry | Pharmaceutical research DeepCubist: Molecular Generator for Designing Peptidomimetics based on Complex three-dimensional scaffolds. December 3, 2022
Bioinformatics | Chemistry | Pharmacology Interpretable Machine Learning Models for Molecular Design of Tyrosine Kinase Inhibitors Using Variational Autoencoders and Perturbation-Based Approach of Chemical Space Exploration. October 19, 2022
Computational Drug Discovery | Material Informatics Molecular Design Method Using a Reversible Tree Representation of Chemical Compounds and Deep Reinforcement Learning. October 18, 2022