Molecular docking is indeed a crucial technique in research, particularly in drug discovery and understanding molecular interactions. For free resources, you can try the following programs:

These tools can help you perform docking simulations at no cost, and there are plenty of tutorials available to guide you through the process.

Molecular docking is a cost and time saving tool if it is used wisely

like we can screen large libraries of compounds at the rate of

HTVS - 2Sec/Comp.

SP - 10sec/Comp.

XP - 2min/Comp.

also, the interaction fingerprint analysis helps us to understand the mechanisms,

Glide Scoring to rank order compounds to separate compounds that bind strongly (actives)

Emodel scoring to select between best conformers of top-ranked ligands etc.

Empirical function so Defined by terms that account for physics of binding process including H-bond, rot-bond penalty & Coulomb vdW energies

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Hope if helps to start your journey :)

Its time saving and support by evidence in research. Consequently provide direction.

Its free software also and most acceptable, reliable autodock vina