7
$\begingroup$

I'm trying to perform a QSPR research and for it I need to generate a library of compounds. Now I'm using a plugin for MarvinSkectch for enumerating Markush structures but it doesn't work properly (maybe I misuse it). So I'm looking for a free/trial software that allows to generate compound library based on general structure.

$\endgroup$
9
  • 3
    $\begingroup$ Do you need to generate your own library? The ZINC library have millions of structures to download. $\endgroup$
    – Camps
    Commented Oct 16, 2020 at 13:12
  • $\begingroup$ I plan to use to predict physico-chemical properties of particular classes of compounds, so I need to generate library from block that I will define myself. $\endgroup$
    – Roman
    Commented Oct 16, 2020 at 13:59
  • 1
    $\begingroup$ I already used LigBuilder, a de novo drug design software but I don't know if it is capable to generate molecules alone (it is designed to generate molecules interacting with a given target). $\endgroup$
    – Camps
    Commented Oct 16, 2020 at 14:54
  • 3
    $\begingroup$ Take a look at this software: VLG or Virtual Library Generator is a tool for generating compounds by adding substituents to a scaffold, from here, I think it can do what you need. $\endgroup$
    – Camps
    Commented Oct 16, 2020 at 19:35
  • 1
    $\begingroup$ Did Camps' suggestion of VLG help at all? $\endgroup$
    – Tyberius
    Commented Dec 3, 2020 at 21:18

1 Answer 1

2
$\begingroup$

Upon the request I'm sharing the solution I came to.

So, as I mentioned in the comments, I've finally make MarvinSkectch Markush enumeration feature to work properly. I don't really know what I've been doing wrong, as it just started working as intended. ChemAxon have a small tutorial on this feature. ChemAxon tutorial

$\endgroup$

You must log in to answer this question.

Not the answer you're looking for? Browse other questions tagged .