Energy Minimization with Open Babel: Practical Guide for Ligand Preparation
Step-by-step workflow for energy minimization of ligands using Open Babel’s obminimize tool, with comparisons of force fields and minimization algorithms for docking and molecular modeling.
Sep 23, 2025
Awesome Drug Discovery
Aug 25, 2025
QSARBoost
Aug 15, 2025
A Quick Guide to Temperature Replica Exchange Molecular Dynamics
Learn how T-REMD enhances conformational sampling in protein–ligand simulations, with setup tips and a GROMACS example workflow.
Aug 3, 2025
Principal Component Analysis and Free Energy Landscape Mapping Using GROMACS
Step-by-step workflow for performing PCA and Free Energy Landscape (FEL) analysis from MD simulations with GROMACS.
Jul 9, 2025
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
VinaScreen
Nov 18, 2024
QSARBioPred
May 7, 2024