Best programs for covalent docking?

17 June 2025 1 7K Report

Hello,

what are the best covalent docking programs? Preferably free but as accurate as possible. Thanks in advance

Some examples of programs that can perform covalent docking include Autodock, CCDC GOLD, ICM-Pro, and Schrodinger Glide. Among these, Autodock is free; the others are commercial. Accuracy depends on the types of receptors, ligands, and mechanisms used to create the covalent bond. For rankings of the various programs, I suggest searching the literature for the most recent comparative reviews.

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