Drug Discovery | Medicinal Chemistry Current strategies to address data scarcity in artificial intelligence-based drug discovery: A comprehensive review. July 4, 2024
Oncology | Pharmacology Docking Score ML: Target-Specific Machine Learning Models Improving Docking-Based Virtual Screening in 155 Targets. July 3, 2024
Computational Chemistry | Drug Discovery | Synthesis Planning SB-Net: Synergizing CNN and LSTM networks for uncovering retrosynthetic pathways in organic synthesis. July 2, 2024
Computer Science | Drug Discovery Challenging Complexity with Simplicity: Rethinking the Role of Single-Step Models in Computer-Aided Synthesis Planning. June 28, 2024
Bioinformatics | Oncology | Pharmacology Deep representation learning of chemical-induced transcriptional profile for phenotype-based drug discovery. June 25, 2024
Biophysics | Drug Discovery | Protein Engineering Computational design of soluble and functional membrane protein analogues. June 19, 2024
Drug Discovery | Molecular Biology | Pharmacology Morphological profiling for drug discovery in the era of deep learning. June 17, 2024
Bioinformatics | Computer Science | Pharmacology Machine Learning in Enhancing Protein Binding Sites Predictions – What Has Changed Since Then? June 13, 2024
Bioinformatics | Chemistry | Pharmacology Topological regression as an interpretable and efficient tool for quantitative structure-activity relationship modeling. June 13, 2024
Neurology | Pharmacology Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations. June 10, 2024
Bioinformatics | Computational Biology | Drug Discovery PUResNetV2.0: a deep learning model leveraging sparse representation for improved ligand binding site prediction. June 7, 2024
Drug Discovery | Pharmacology | Proteomics | Target Identification An end-to-end method for predicting compound-protein interactions based on simplified homogeneous graph convolutional network and pre-trained language model. June 7, 2024