Re: [Rdkit-discuss] 3D pharmacophore-based screening

[Pavel <pav...@uk...>]

Hi Pawan,

   I can suggest to use our developed module for 3D pharmacophore 
representation: https://github.com/DrrDom/pmapper

   I added an example to answer your particular question: 
https://github.com/DrrDom/pmapper/blob/master/examples/screen_example.ipynb

   Hope this will help,

Pavel.

On 20/02/2019 07:56, Greg Landrum wrote:
> Hi Pawan,
>
> There are a lot of different variables here that could change how you 
> approach the problem, so it's difficult to give a general answer.
>
> Nik Stiefl did a tutorial a couple of years ago that might be helpful 
> to you: 
> https://github.com/rdkit/UGM_2016/blob/master/Notebooks/Stiefl_RDKitPh4FullPublication.ipynb
>
> -greg
>
>
> On Tue, Feb 19, 2019 at 2:50 PM PAWAN KUMAR <paw...@jn... 
> <mailto:paw...@jn...>> wrote:
>
>     I am new to rdkit package and want to use the rdkit functionality
>     to screen the chemical database using 3D pharmacophore features.
>     I have pharmacophore features with inter-feature distances and
>     coordinate information.
>     Will you please provide me some demo example regarding that so
>     that I can use this for my set of compounds.
>
>     -- 
>     ~thanks and regard
>     PAWAN KUMAR
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