Bioinformatics | Computer Science Proteome-Wide Profiling of the Covalent-Druggable Cysteines with a Structure-Based Deep Graph Learning Network. August 13, 2022
Bioinformatics | Chemistry MICER: A Pre-trained Encoder-Decoder Architecture for Molecular Image Captioning. August 5, 2022
Drug Discovery | Pharmacology Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation. June 17, 2022
Bioinformatics | Pharmacology RELATION: A Deep Generative Model for Structure-Based De Novo Drug Design. June 17, 2022
Chemistry | Drug Discovery | Machine Learning | Pharmaceuticals Knowledge-based BERT: a method to extract molecular features such as computational chemists. April 19, 2022
Chemistry | Computer Science Out-of-the-box deep learning prediction of quantum-mechanical partial charges by graph representation and transfer learning. January 21, 2022
Drug design | Pharmaceutical research Comprehensive assessment of deep generative architectures for de novo drug design. December 20, 2021
Artificial Intelligence | Chemistry | Pharmacology Deep learning approaches for de novo drug design: An overview. November 25, 2021
Chemistry | Pharmaceutical Sciences DeepAtomicCharge: a new graph convolutional network-based architecture for accurate prediction of atomic charges. May 22, 2021
Medical Chemistry | Microbiology | Pharmacology Identification of active molecules against Mycobacterium tuberculosis through machine learning. April 6, 2021
Drug Discovery | Machine Learning Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models. February 18, 2021
Drug Discovery | Oncology | Pharmacology ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning. January 12, 2021