Intermolecular Binding Affinity Calculators: A Comprehensive List

Intermolecular Binding Affinity Calculators: A Comprehensive List

You're looking for intermolecular binding affinity calculators? Here's a list of some popular options:

1. AutoDock: A widely used molecular docking software that estimates the binding affinity between a small molecule ligand and a protein target.

2. Vina: An improved version of AutoDock, Vina uses a modified scoring function for more accurate and efficient binding affinity calculations.

3. MM/PBSA: Molecular Mechanics/Poisson-Boltzmann Surface Area combines molecular mechanics energy calculations with solvation free energy calculations for binding affinity predictions.

4. MM/GBSA: Similar to MM/PBSA, Molecular Mechanics/Generalized Born Surface Area utilizes a generalized Born model for solvation energy calculations.

5. ChemScore: Implemented in the GOLD software, this scoring function calculates binding affinities based on diverse molecular properties and interactions.

6. X-Score: This scoring function, implemented in the X-SCORE software, combines molecular properties and interactions to estimate binding affinities.

7. Glide: This molecular docking software predicts binding affinities using a combination of molecular mechanics and empirical scoring functions.

8. RF-Score: Leveraging machine learning, this scoring function employs random forest regression to predict binding affinities.

9. DSX: This knowledge-based scoring function utilizes statistical potentials from a database of protein-ligand complexes to estimate binding affinities.

10. PLANTS: This molecular docking software combines molecular mechanics and empirical scoring functions for binding affinity prediction.

Important Note: This list is not exhaustive. Numerous other intermolecular binding affinity calculators exist, each with its own strengths and weaknesses.