Biochemistry | Chemoinformatics | Pharmacology First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183. March 9, 2024
Chemoinformatics | Data Science | Machine Learning Small molecule autoencoders: architecture engineering to optimize latent space utility and sustainability. March 5, 2024
Bioinformatics | Chemoinformatics | Computational Chemistry PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences. March 1, 2024
Bioinformatics | Chemoinformatics | Computer-Aided Drug Discovery graphLambda: Fusion Graph Neural Networks for Binding Affinity Prediction. February 17, 2024
Bioinformatics | Chemoinformatics | Computational Biology | Pharmaceutical Sciences Compositional Deep Probabilistic Models of DNA-Encoded Libraries. February 9, 2024
Chemoinformatics | Computational Chemistry Chemoinformatic approaches for navigating large chemical spaces. February 1, 2024
Chemoinformatics | Pharmaceutical Sciences CONSMI: Contrastive Learning in the Simplified Molecular Input Line Entry System Helps Generate Better Molecules. January 26, 2024
Chemistry | Chemoinformatics | Computational Chemistry Putting Chemical Knowledge to Work in Machine Learning for Reactivity. December 4, 2023
Chemoinformatics Recent advances in the self-referencing embedded strings (SELFIES) library. November 28, 2023
Bioinformatics | Chemoinformatics | Pharmacology | Traditional Medicine Graph Attention Network based mapping of knowledge relations between chemical spaces of Nuclear factor kappa B and Centella asiatica. September 21, 2023
Bioinformatics | Chemoinformatics | Machine Learning Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding. September 19, 2023
Bioinformatics | Chemoinformatics | Pharmaceutical Sciences Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning. August 26, 2023