Mgltools 1.5.7 [hot] Jun 2026

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: A visual programming environment that allows users to create computational pipelines by connecting "nodes" representing different algorithms. mgltools 1.5.7

Another hallmark of version 1.5.7 is its handling of . While docking typically treats the protein as rigid for computational speed, key side chains (e.g., in an enzyme’s active site) can move upon ligand binding. MGLTools 1.5.7 allows users to define which residues should be flexible, generating separate PDBQT files for the rigid backbone and the mobile side chains. This feature, now standard, was a significant step toward more realistic induced-fit modeling. Additionally, the software includes AutoGrid utilities to pre-calculate interaction energy maps, dramatically accelerating the subsequent docking search. Add to your ~/

Even a stable release has quirks. Here are the top problems users encounter and their fixes. MGLTools 1