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
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 (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
CoumarinDB
A manually curated database of naturally occurring coumarins, compiling chemical structures, physicochemical descriptors, and source organism data to support computational screening and structure-activity studies.
Jan 20, 2022