Computational Chemistry | Drug Discovery | Synthesis Planning SB-Net: Synergizing CNN and LSTM networks for uncovering retrosynthetic pathways in organic synthesis. July 2, 2024
Bioinformatics | Drug Discovery | Pharmacology PepExplainer: An explainable deep learning model for selection-based macrocyclic peptide bioactivity prediction and optimization. June 30, 2024
Bioinformatics | Drug Discovery | Pharmacology Enhancing generalizability and performance in drug-target interaction identification by integrating pharmacophore and pre-trained models. June 28, 2024
Computer Science | Drug Discovery Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. June 28, 2024
Drug Discovery | Pharmaceutical Adapt-cMolGPT: A Conditional Generative Pre-Trained Transformer with Adapter-Based Fine-Tuning for Target-Specific Molecular Generation. June 27, 2024
Drug Discovery | Pharmacology AlphaFold2 structures guide prospective ligand discovery. June 26, 2024
Drug Discovery | Neuropsychiatry | Oncology | Pharmacology MTMol-GPT: De novo multi-target molecular generation with transformer-based generative adversarial imitation learning. June 26, 2024
Bioinformatics | Drug Discovery | Proteomics Benchmarking AlphaFold3’s protein-protein complex accuracy and machine learning prediction reliability for binding free energy changes upon mutation. June 25, 2024
Biophysics | Drug Discovery | Protein Engineering Computational design of soluble and functional membrane protein analogues. June 19, 2024
Bioinformatics | Chemoinformatics | Drug Discovery OLB-AC: Towards Optimizing Ligand Bioactivities Through Deep Graph Learning and Activity Cliffs. June 18, 2024
Drug Discovery | Molecular Biology | Pharmacology Morphological profiling for drug discovery in the era of deep learning. June 17, 2024
Clinical Research | Drug Discovery | Pharmaceutical Sciences Leveraging Artificial Intelligence for Synergies in Drug Discovery: From Computers to Clinics. June 14, 2024