Vina

Vina (vs.py)

This plugin enables small scale virtual screening with the AutoDock Vina software stack. It uses Meeko and Scrubber to prepare molecular ligands, and PLIP to analyze the results.

It was tested on PyMOL 3.0 with Python 3.10. Currently supports only Linux and probably Mac.

Input

Multi-smi SMILES file (e.g. mols.smi).

   Cc1c(Cl)cccc1Nc1ncccc1C(=O)OC[C@H](O)CO ZINC000000000171
   CN(C)CC[C@@H]1c2ccc(Cl)cc2CCc2cccnc21   ZINC000000000179
   CC(C)NC[C@H]1CCc2cc(CO)c([N+](=O)[O-])cc2N1     ZINC000000000570
   Cc1nc(NCc2ccccc2)c2cc[nH]c2n1   ZINC000000002036

Guided interface

Preparation step

The preparation step.Colosseum in Rome

While on the preparation step, should fill the target receptor and box center selections like presented on picture. Shold also fill the the input file and output folder. The flexible selection is optional.

Running step

Follow the graphical interface.