Chemoinformatics | Computational Biology | Pharmacology Calibrated geometric deep learning improves kinase-drug binding predictions. July 4, 2024
Bioinformatics | Chemoinformatics | Computational Biology MolLM: a unified language model for integrating biomedical text with 2D and 3D molecular representations. June 28, 2024
Bioinformatics | Chemoinformatics | Computational Biology SAnDReS 2.0: Development of machine-learning models to explore the scoring function space. June 20, 2024
Bioinformatics | Chemoinformatics | Drug Discovery OLB-AC: Towards Optimizing Ligand Bioactivities Through Deep Graph Learning and Activity Cliffs. June 18, 2024
Biomedical Informatics | Chemoinformatics | Pharmaceutical Sciences Feature engineered embeddings for classification of molecular data. May 25, 2024
Bioinformatics | Chemoinformatics | Computer Science Generative design of compounds with desired potency from target protein sequences using a multimodal biochemical language model. May 22, 2024
Bioinformatics | Chemoinformatics | Computational Chemistry MolPROP: Molecular Property prediction with multimodal language and graph fusion. May 22, 2024
Chemoinformatics | Drug Discovery | Pharmaceutical Chemistry Exploring Novel Fentanyl Analogues Using a Graph-Based Transformer Model. April 29, 2024
Chemoinformatics | Pharmaceutical Chemistry Quantum-assisted fragment-based automated structure generator (QFASG) for small molecule design: an study. April 18, 2024
Chemoinformatics | Computational Chemistry | Toxicology A QSAR study for predicting malformation in Zebrafish embryo. April 8, 2024
Chemoinformatics | Drug Discovery | Pharmaceutical Sciences Deep Learning-Based construction of a Drug-Like compound database and its application in virtual screening of HsDHODH inhibitors. March 22, 2024
Bioinformatics | Chemoinformatics | Computational Biology Examining evolutionary scale modeling-derived different-dimensional embeddings in the antimicrobial peptide classification through a KNIME workflow. March 19, 2024