Protein Descriptors for Machine Learning in Drug Discovery
A practical map of protein and protein-ligand descriptors for machine learning modeling, from sequence-only features to MD-derived structural and interaction features.
Jul 20, 2026
Learn CADD
An interactive, visual, first-principles web guide to computer-aided drug design. Covers 18 modules across ligand-receptor binding, molecular docking, pharmacophore modeling, QSAR, molecular dynamics, generative design, and ADMET prediction, each with hands-on browser playgrounds.
Jun 24, 2026
A Practical Guide to QSAR Model Validation: Internal, Cross, and External Checks
Building a QSAR model is only half the job. The harder question is: does it actually work? Overfitted models routinely pass internal checks while failing completely on new compounds. The OECD principles and decades of best-practice literature have converged on a three-tier validation framework that separates what a model has memorised from what it can genuinely predict.
Jun 1, 2026
Computational Strategies for Accelerating Drug Discovery: A Comprehensive Review
A comprehensive walkthrough of cheminformatics, machine learning, molecular docking, ADMET prediction, and molecular dynamics simulations as the modern toolbox for computer-aided drug discovery.
May 10, 2026
QSARBoost
A flexible Python framework for building, validating, and applying gradient boosting-based QSAR models, with built-in support for molecular fingerprints, hyperparameter optimization, and model interpretation.
Aug 9, 2025
QSARBioPred
A Jupyter Notebook pipeline for building QSAR classification models for bioactivity prediction, supporting descriptor calculation, feature selection, model training, and applicability domain assessment.
Feb 20, 2024
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