A step-by-step workflow to identify repurposing candidates by integrating heterogeneous biomedical networks, graph embeddings, and experimental prioritization.
Practical guide to checking AlphaFold-predicted protein models using pLDDT, PAE, geometry validation tools, structural comparisons, and functional tests.
Step-by-step tutorial on building an explainable ML model to predict blood-brain barrier permeability, using feature importance and SHAP analysis for interpretability.
Practical strategies and best practices for planning, writing, and publishing high-quality scientific research articles.
Comprehensive, metric-driven workflow for robust 3D-QSAR modeling, based on Xu et al., 2020 and enriched with cheminformatics best practices.
Step-by-step workflow and best practices for building a hybrid genome assembly pipeline using short- and long-read sequencing data.
Exploring how data science techniques (from machine learning to data visualization) are transforming chemistry and accelerating the discovery of new drugs and materials.
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.
A beginner-friendly guide to how molecular dynamics (MD) simulations work, their applications in structural bioinformatics and materials science, and the insights they provide into complex molecular systems.
Guidelines for choosing appropriate MD simulation lengths in protein–ligand systems, with key convergence metrics like RMSD, RMSF, and interaction fingerprints.
