Computational Chemistry | Drug Discovery | Synthesis Planning SB-Net: Synergizing CNN and LSTM networks for uncovering retrosynthetic pathways in organic synthesis. July 2, 2024
Bioinformatics | Chemistry | Pharmaceutical Sciences Investigating molecular descriptors in cell-penetrating peptides prediction with deep learning: Employing N, O, and hydrophobicity according to the Eisenberg scale. June 13, 2024
Bioinformatics | Food Science | Pharmaceutical Science Classification of Tastants: A Deep Learning Based Approach. October 27, 2023
Drug Discovery | Pharmacology | Toxicology Predictive Models Based on Molecular Images and Molecular Descriptors for Drug Screening. October 16, 2023
Drug Development | Pharmacology Recent Advances in Toxicity Prediction: Applications of Deep Graph Learning. August 10, 2023
Neurology | Pharmacology Machine learning based dynamic consensus model for predicting blood-brain barrier permeability. May 3, 2023
Biomedical | Cheminformatics Novel Molecular Representations Using Neumann-Cayley Orthogonal Gated Recurrent Unit. April 19, 2023
Artificial Intelligence | Bioinformatics | Chemoinformatics | Drug Discovery Exploring proteasome inhibition using atomic weighted vector indices and machine learning approaches. April 5, 2023
Biomedical imaging | Chemistry Machine-learning screening of luminogens with aggregation-induced emission characteristics for fluorescence imaging. March 25, 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
Chemistry | Machine Learning | Molecular Biology Fusing 2D and 3D molecular graphs as unambiguous molecular descriptors for conformational and chiral stereoisomers. December 18, 2022
Chemoinformatics | Pharmacology Using molecular embeddings in QSAR modeling: does it make a difference? September 9, 2021