Aug 25, 2025
May 7, 2024
A step-by-step workflow to identify repurposing candidates by integrating heterogeneous biomedical networks, graph embeddings, and experimental prioritization.
Apr 23, 2024
Feb 19, 2024
Jan 25, 2024
Step-by-step tutorial on building an explainable ML model to predict blood-brain barrier permeability, using feature importance and SHAP analysis for interpretability.
Jan 23, 2024
Exploring how data science techniques—from machine learning to data visualization—are transforming chemistry and accelerating the discovery of new drugs and materials.
Nov 8, 2023
A step-by-step tutorial on using PaDELPy to calculate molecular fingerprints and build a Random Forest model for predicting molecular activity in drug discovery.
Mar 15, 2023
Overview of supervised and unsupervised learning approaches, highlighting key techniques, applications, and differences in the context of cheminformatics and drug discovery.
Oct 16, 2022
Overview of freely available chemical and bioactivity databases—including ChEMBL, BindingDB, PubChem, PDBbind, and BRENDA—that fuel machine learning and cheminformatics research in drug discovery.
Sep 12, 2022