Re: once more question
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Hans De Winter
Feb 21, 2013, 10:47:41 AM2/21/13
to Dmitry Ziolkovskiy, silicos-it-ch...@googlegroups.com
Dear Dimitry,
1) regarding the align-it plug-in: it is defintely not designed for creating pharmacophores, but rather to display pharmacophores and also to create exclusion spheres. Future work should improve on this.
2) regarding the Spectrophores: the 2 links you mentioned are indeed mainly the only documentation. We are using Spectrophores mainly as descriptors in cases where you need quantitative numbers, for example to train certain statistical models and self-organising maps. It works very well in many cases, but there are also cases where other descriptrs are better suited. You can also use for it for screening instead of pharmacophores.
Hans
On 21 Feb 2013, at 12:18, Dmitry Ziolkovskiy <ziod...@gmail.com> wrote:
> Dear Hans,
>
> thank you for help via GoogleGrops. Please also shed light on
> Spectrophores. On http://www.jcheminf.com/content/3/S1/P7 and
> http://openbabel.org/docs/dev/Fingerprints/spectrophore.html I've
> found that it can be promising technology, but there are almost no
> additional information and citations.
> Does Spectrophores have a future and can they be used directly in
> screening instead of pharmacophores?
>
> Dmitry.
1) regarding the align-it plug-in: it is defintely not designed for creating pharmacophores, but rather to display pharmacophores and also to create exclusion spheres. Future work should improve on this.
2) regarding the Spectrophores: the 2 links you mentioned are indeed mainly the only documentation. We are using Spectrophores mainly as descriptors in cases where you need quantitative numbers, for example to train certain statistical models and self-organising maps. It works very well in many cases, but there are also cases where other descriptrs are better suited. You can also use for it for screening instead of pharmacophores.
Hans
On 21 Feb 2013, at 12:18, Dmitry Ziolkovskiy <ziod...@gmail.com> wrote:
> Dear Hans,
>
> thank you for help via GoogleGrops. Please also shed light on
> Spectrophores. On http://www.jcheminf.com/content/3/S1/P7 and
> http://openbabel.org/docs/dev/Fingerprints/spectrophore.html I've
> found that it can be promising technology, but there are almost no
> additional information and citations.
> Does Spectrophores have a future and can they be used directly in
> screening instead of pharmacophores?
>
> Dmitry.
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