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rizzolab's Projects
amber_posestability_protocols
Rizzo Lab Protocol for MD simulations of small molecule poses using AMBER16 Software Suite
analysis_and_utilities
Tools for analysis
benchmarking_and_validation
These are the scripts used by the Rizzo Lab to measure the performance of DOCK6 with 4 tests covering pose and scoring accuracy
dock6_screening_protocols
DOCK6_Screening_Protocols: Version 6.9 developed and managed by the Rizzo Lab of Stony Brook University
mol2db
Mol2db is a python-based software to interface with your mol2-based molecular library database on a linux-based command line.
testset_protocols
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
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