John P Mayginnes

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Questions related from John P Mayginnes

Does anyone have a script for calculating DOE score from Vogel et al. 2011, J Chem Inf. and Modeling. 51(10), 2650 ?

The DOE score is used to evaluate the quality of a set of in silico docking benchmarking ligands. Does anyone have a script for calculating DOE score from Vogel et al. 2011, J Chem Inf. and...

27 November 2021 2,153 1 View

Is the in silico docking web tool, DUD-E Generate (http://dude.docking.org/generate) still functional for the public?

I tried creating decoys for in silico docking using the web tool, Database of Useful Decoys: Enhanced (DUD-E) Generate. (http://dude.docking.org/generate)The result was a file emailed to me...

30 June 2021 1,343 3 View

Is there a script to specify number of torsions of a ligand for docking like AutoDockTools GUI can do?

AutoDockTools has an option for specifying the number of torsions of a ligand that is being prepared for docking using programs such as AutoDock or AutoDock Vina. This process is explained in the...

26 March 2021 6,139 6 View

Is there a script to set number of active torsions for a ligand as AutoDockTools GUI can do?

AutoDockTools GUI has an option to Set Number of Active Torsions with options for fewest atoms and most atoms. This is explained in the AutoDockTools...

26 March 2021 6,094 1 View