Cheminformatics

AI + Chemistry: Building Drug Discovery Pipelines with Free Tools

Step-by-step guide to constructing an open-source drug discovery pipeline with AI and chemistry tools — from data to visualization.

Jul 1, 2025
Interpretable Machine Learning as a Key to Understanding BBB Permeability

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
How to build and validate 3D-QSAR models - Insights from Xu et al., 2020

Comprehensive, metric-driven workflow for robust 3D-QSAR modeling, based on Xu et al., 2020 and enriched with cheminformatics best practices.

Jan 13, 2024
Supervised vs. Unsupervised Methods in Machine Learning

Overview of supervised and unsupervised learning approaches, highlighting key techniques, applications, and differences in the context of cheminformatics and drug discovery.

Oct 16, 2022
Chemical Databases Every ML Scientist Should Know for Drug Discovery

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
How to Perform Data Curation and Classify Bioactivity Data on ChEMBL Database

Step-by-step tutorial on retrieving, curating, and classifying ChEMBL bioactivity data for machine learning applications in drug discovery.

Sep 7, 2022