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  1. DOCK6_Screening_Protocols DOCK6_Screening_Protocols Public

    DOCK6_Screening_Protocols: Version 6.9 developed and managed by the Rizzo Lab of Stony Brook University

    Shell 6 7

  2. Benchmarking_and_Validation Benchmarking_and_Validation Public

    These are the scripts used by the Rizzo Lab to measure the performance of DOCK6 with 4 tests covering pose and scoring accuracy

    Python 3

  3. AMBER_PoseStability_Protocols AMBER_PoseStability_Protocols Public

    Rizzo Lab Protocol for MD simulations of small molecule poses using AMBER16 Software Suite

    Shell 2

  4. mol2db mol2db Public

    Mol2db is a python-based software to interface with your mol2-based molecular library database on a linux-based command line.

    Python 2

  5. Testset_Protocols Testset_Protocols Public

    This is the Rizzo Lab protocol to (re)build Test sets for benchmarking. It also includes scripts for bookkeeping to identify any unaccounted changes in heavy atom count throughout preparation

    Python 1

  6. Analysis_and_Utilities Analysis_and_Utilities Public

    Tools for analysis

    Jupyter Notebook 2