Validating Molecular Docking Poses with DFT: A Quick Guide
Learn how to use Density Functional Theory (DFT) to validate docking poses, estimate strain energies, and gain quantum insights into ligand binding.
Jul 3, 2025
AI + Chemistry: Building Drug Discovery Pipelines with Free Tools
Step-by-step guide to constructing an open-source drug discovery pipeline with AI and chemistry tools, from data to visualization.
Jul 1, 2025
Molecular Simulation in Drug Discovery: A Strategic Guide to Core Methods
Overview of key molecular simulation methods (QM, MD, CGMD, MC, BD, LD, DPD) and their strategic applications in drug discovery pipelines.
Jan 8, 2025
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
How to Validate AlphaFold Structures
Practical guide to checking AlphaFold-predicted protein models using pLDDT, PAE, geometry validation tools, structural comparisons, and functional tests.
Mar 28, 2024
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
EnsembleBBB
A machine learning ensemble model for predicting drug blood-brain barrier permeability, deployed as an interactive Streamlit web application for rapid compound screening.
Feb 13, 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
Awesome Drug Discovery
A curated resource list of computational methods for drug discovery, covering molecular modeling tools, machine learning frameworks, databases, and open-source pipelines organized by application area.
Jan 16, 2024
How to build and validate 3D-QSAR models - Insights from Xu et al., 2020
Comprehensive, metric-driven workflow for robust 3D-QSAR modeling, based on Xu et al., 2020 and enriched with cheminformatics best practices.
Jan 13, 2024