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
VinaScreen
Nov 18, 2024
QSARBioPred
May 7, 2024
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
EnsembleBBB
Feb 19, 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
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
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