Molecular docking, estimating free energies of binding, and AutoDock's semi-empirical force field
Read OriginalThis article provides a detailed guide to molecular docking, explaining its goals of identifying ligand binding poses and estimating binding affinities. It focuses on the practical steps of using AutoDock 4.2's semi-empirical force field for binding energy estimation, covering protein and ligand preparation, grid generation, and docking execution. It also compares other scoring functions like AutoDock Vina, DrugScoreX, and LigScore.
Comments
No comments yet
Be the first to share your thoughts!
Browser Extension
Get instant access to AllDevBlogs from your browser
Top of the Week
1
2
Using Browser Apis In React Practical Guide
Jivbcoop
•
2 votes
3
Better react-hook-form Smart Form Components
Maarten Hus
•
2 votes
4
Top picks — 2026 January
Paweł Grzybek
•
1 votes
5
In Praise of –dry-run
Henrik Warne
•
1 votes
6
Deep Learning is Powerful Because It Makes Hard Things Easy - Reflections 10 Years On
Ferenc Huszár
•
1 votes
7
Vibe coding your first iOS app
William Denniss
•
1 votes
8
AGI, ASI, A*I – Do we have all we need to get there?
John D. Cook
•
1 votes
9
Quoting Thariq Shihipar
Simon Willison
•
1 votes
10
Dew Drop – January 15, 2026 (#4583)
Alvin Ashcraft
•
1 votes