Drug Discovery

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
How Long Should Molecular Dynamics Simulations Run? A Practical Guide

Guidelines for choosing appropriate MD simulation lengths in protein–ligand systems, with key convergence metrics like RMSD, RMSF, and interaction fingerprints.

Jan 9, 2023
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