Chemoinformatics | Drug design | Pharmaceutical Sciences Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation. June 7, 2023
Bioinformatics | Chemoinformatics Exploring the variable space of shallow machine learning models for reversed-phase retention time prediction. April 24, 2023
Artificial Intelligence | Bioinformatics | Chemoinformatics | Drug Discovery Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches. April 5, 2023
Artificial Intelligence in Chemistry | Chemoinformatics | Pharmaceutical Chemistry NoiseMol: A noise-robusted data augmentation via perturbing noise for molecular property prediction. March 24, 2023
Chemoinformatics | Computational Chemistry | Machine Learning Ensemble Learning, Deep Learning-Based and Molecular Descriptor-Based Quantitative Structure-Activity Relationships. March 11, 2023
Chemoinformatics | Toxicology Overproduce and select, or Determine Optimal Molecular Descriptor Subset via Configuration Space Optimization? Application to the Prediction of Ecotoxicological Endpoints. March 9, 2023
Chemoinformatics | Pharmacology Predicting Potent Compounds Using a Conditional Variational Autoencoder Based upon a New Structure-Potency Fingerprint. February 25, 2023
Analytical Chemistry | Bioinformatics | Chemoinformatics Retention time prediction for small samples based on integrating molecular representations and adaptive network. February 13, 2023
Bioinformatics | Chemoinformatics | Pharmaceutical Sciences Multimodal data fusion for supervised learning-based identification of USP7 inhibitors: a systematic comparison. January 11, 2023
Chemical Carcinogenesis | Chemoinformatics | Machine Learning Predicting Chemical Carcinogens Using a Hybrid Neural Network Deep Learning Method. November 11, 2022
Bioinformatics | Chemoinformatics Convolutional Neural Network Model Based on 2D Fingerprint for Bioactivity Prediction. November 11, 2022
Bioinformatics | Chemoinformatics | Drug Discovery Training recurrent neural networks as generative neural networks for molecular structures; how does it impact drug discovery? October 10, 2022