Toxicology Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation. April 27, 2024
Drug Development | Pharmaceutical Chemistry Machine learning-assisted search for novel coagulants: When machine learning can be efficient even if data availability is low. January 4, 2024
Bioinformatics | Chemoinformatics | Pharmacology | Traditional Medicine Graph Attention Network based mapping of knowledge relations between chemical spaces of Nuclear factor kappa B and Centella asiatica. September 21, 2023
Chemoinformatics | Toxicology Exploring Dimensionality Reduction Techniques for Deep Learning Driven QSAR Models of Mutagenicity. July 28, 2023
Bioinformatics | Computational Chemistry | Drug Discovery | Pharmacology Machine intelligence-driven framework for optimized hit selection in virtual screening. July 22, 2022
Chemistry | Machine Learning | Molecular Biology Deep Reinforcement Learning for Molecular Inverse Problem of Nuclear Magnetic Resonance Spectra to Molecular Structure. June 9, 2022
Chemistry | Computer Science Efficient Exploration of Chemical Space with Docking and Deep Learning. September 30, 2021
Bioinformatics | Chemistry | Pharmacology Machine Learning Methods to Predict the Terrestrial and Marine Origin of Natural Products. March 31, 2021
Chemistry Dataset Construction to Explore Chemical Space with 3D Geometry and Deep Learning. March 8, 2021
Computer Science | Pharmaceutical Chemistry Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning. November 9, 2020
Chemistry | Drug Discovery | Pharmacology A deep-learning view of chemical space designed to facilitate drug discovery. July 22, 2020