3D constraints in pharmacophore

ChemAxon efa1591b5a

03-06-2004 15:34:33

[quoted from a user enquiry]

Does your pharmacophore model include geometric constraints between functional or pharmacophore groups?

ChemAxon efa1591b5a

03-06-2004 15:41:48

At present it is a topological model, thus geometric constraints cannot yet be included.

However, topological constraints can be added in form of a pharmacophore hypothesis.

We are planning to add 3D pharmacophore fingerprints to our software in future. This will allow geometric constraints between pharmacophore points.

I would like to take the opportunity to draw your attention to some advanced features of our pharmacophore suite:Miklos

User a7c284afc4

08-11-2006 13:50:12

Hello, I used the Ward application to cluster a chemolibrary of about 8000 compounds. The kelley indice is 70. I'm surprise because the solution don't present any singletons... Is it normal? Do must I specify an option to obtains singletons?

The second problem is that I don't arrive to find the dendrogram of the solution... How can I obtain it?

Thank you!!!