Beyond 2D Fingerprints: Encoding Protein-Ligand Interactions for Machine Learning
A practical guide to three advanced 3D fingerprinting methods (PLEC, SPLIF, and E3FP) and how to choose between them when featurizing docking poses for ML-based drug discovery models.
Apr 1, 2026
Awesome Drug Discovery
Aug 25, 2025
QSARBioPred
May 7, 2024
Computational Drug Repurposing with Multiscale Interactomes
A step-by-step workflow to identify repurposing candidates by integrating heterogeneous biomedical networks, graph embeddings, and experimental prioritization.
Apr 23, 2024
EnsembleBBB
Feb 19, 2024
CoumarinDB
Jan 25, 2024
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
Data-Driven Chemistry: How Data Science Empowers Drug Discovery
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
Using PaDELPy to Generate Molecular Fingerprints for Machine Learning-Based QSAR
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
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