Practical guide to checking AlphaFold-predicted protein models using pLDDT, PAE, geometry validation tools, structural comparisons, and functional tests.
Mar 28, 2024
Feb 19, 2024
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
Comprehensive, metric-driven workflow for robust 3D-QSAR modeling, based on Xu et al., 2020 and enriched with cheminformatics best practices.
Jan 13, 2024
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
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
Guidelines for choosing appropriate MD simulation lengths in protein–ligand systems, with key convergence metrics like RMSD, RMSF, and interaction fingerprints.
Jan 9, 2023
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
Step-by-step tutorial on retrieving, curating, and classifying ChEMBL bioactivity data for machine learning applications in drug discovery.
Sep 7, 2022