I found 30 molecules in GC-MS analysis of a plant extract. Now I want search for binding a specific molecule to a specific target. For this work which software should I use? As per my PC configuration (32 bit OS, core i3, windows 7), please suggest me name of some software that I can run with this configuration for molecular docking analysis.
Hello,
You could try PyRx, as it is a Vina frontend it should be too difficult to setup and run the calculations you mention. Still, bear in mind Vina (and docking for that matter) has some limitations towards certain structural features of ligands. Thus, use such tools with caution to avoid "black box" usage.
you can use Biosolveit LeadIT software, it's easy to use and can be used for windows https://www.biosolveit.de/LeadIT/ you can request a trial up to 6 weeks to finish your molecular docking study.
Another software is iGemdock,
http://gemdock.life.nctu.edu.tw/dock/igemdock.php
it's free but you would use other visualization software such as pymol to get better insights on the interaction of your molecules with the active site of your specific target, Good luck.
Software Tools: PyRx, Auto Dock for Windows 7,8,10
If you not need "black box" usage you will prefer Online Tools like One Click Dock, Online Docking Server
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