Chemistry | Computational Biology | Drug design AnoChem: Prediction of chemical structural abnormalities based on machine learning models. May 29, 2024
Drug Development | Toxicology AMPred-CNN: Ames mutagenicity prediction model based on convolutional neural networks. May 16, 2024
Artificial Intelligence | Chemical Synthesis | Chemoinformatics A deep learning framework for accurate reaction prediction and its application on high-throughput experimentation data. August 11, 2023
Computational Chemistry | Drug design | Pharmaceutical Sciences cMolGPT: A Conditional Generative Pre-Trained Transformer for Target-Specific De Novo Molecular Generation. June 10, 2023
Computational Biology | Drug Discovery | Pharmacology | Virology Discovery of Potential Inhibitors of SARS-CoV-2 Main Protease by a Transfer Learning Method. April 28, 2023
Chemistry | Pharmacology MolRoPE-BERT: An enhanced molecular representation with Rotary Position Embedding for molecular property prediction. October 15, 2022
Drug Discovery | Medicinal Chemistry | Pharmacology A scaffold-based deep generative model considering molecular stereochemical information. August 28, 2022
Bioinformatics | Drug Discovery | Pharmacology DTITR: End-to-end drug-target binding affinity prediction with transformers. July 1, 2022
Medicinal Chemistry | Pharmacology DeLA-Drug: A Deep Learning Algorithm for Automated Design of Druglike Analogues. March 16, 2022
Bioinformatics | Drug Development | Pharmacology Target Prediction Model for Natural Products Using Transfer Learning. April 30, 2021
Chemoinformatics | Pharmaceutical Sciences Compressed graph representation for scalable molecular graph generation. January 12, 2021
Chemoinformatics | Pharmacology Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the “Big Data” Era. December 1, 2020