Bioinformatics | Drug Discovery | Pharmaceutical Sciences PfgPDI: Pocket feature-enabled graph neural network for protein-drug interaction prediction. May 30, 2024
Bioinformatics | Genomics | Pharmaceutical Sciences SCLpred-ECL: Subcellular Localization Prediction by Deep N-to-1 Convolutional Neural Networks. May 25, 2024
Chemical Engineering | Pharmaceutical Sciences Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen. May 25, 2024
Biomedical Informatics | Chemoinformatics | Pharmaceutical Sciences Feature engineered embeddings for classification of molecular data. May 25, 2024
Chemistry | Pharmaceutical Sciences Utility of the Morgan Fingerprint in Structure-Based Virtual Ligand Screening. May 24, 2024
Drug Discovery | Pharmaceutical Sciences Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B. May 24, 2024
Deep Learning | Drug Discovery | Pharmaceutical Sciences Geometric deep learning methods and applications in 3D structure-based drug design. May 17, 2024
Drug Discovery | Pharmaceutical Sciences Enhancing Molecular Property Prediction through Task-Oriented Transfer Learning: Integrating Universal Structural Insights and Domain-Specific Knowledge. May 15, 2024
Drug Discovery | Molecular Biology | Pharmaceutical Sciences Identification of novel hit molecules targeting M. tuberculosis polyketide synthase 13 by combining generative AI and physics-based methods. May 9, 2024
Bioinformatics | Pharmaceutical Sciences Physics-Guided Deep Generative Model for New Ligand Discovery. May 6, 2024
Machine Learning | Pharmaceutical Sciences A comprehensive assessment of machine learning algorithms for enhanced characterization and prediction in orodispersible film development. May 5, 2024
Biochemistry | Chemistry | Pharmaceutical Sciences Artificial Intelligence-Assisted Optimization of Antipigmentation Tyrosinase Inhibitors: Molecular Generation Based on a Low Activity Lead Compound. April 23, 2024