Machine Learning

Awesome Drug Discovery
Awesome Drug Discovery

Aug 25, 2025

QSARBioPred
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
EnsembleBBB

Feb 19, 2024

CoumarinDB
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

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