User 1cbb912c5a

21-11-2008 10:06:58

Hello everybody :)

A couple of days before I started to use Screen. I have 26 bioactive compounds and I would like scane or map this set to obtain a fingerprint which is common for all or almost all compound from this set.

Could you help me to find how to do that, if it is possible - of course.

For any hints I will be grateful.

Best regards

Ralf

ChemAxon efa1591b5a

24-11-2008 08:37:29

User 1cbb912c5a

24-11-2008 10:33:05

Hi,

thank you mvargyas for your answer.

I have one another problem, could you tell me or give me a link to references, I can't understand your notifications in pharmacophore fingerprints such as:

h d = | 3 2 0 0 1 0 0 0 0 0 |, h h = | 2 4 5 2 1 1 0 0 0 0 |, .......

many thanks for any hints

best regards

Ralf

ChemAxon efa1591b5a

26-11-2008 09:18:39

Hi,

this document might be helpful:

http://www.chemaxon.com/jchem/doc/user/PFp2D.html#pfp.

The notation means that there are 3 pairs of hydrophobic-hydrogen bond donor pairs of atoms one bond apart form each other in your molecule, there are two pairs of this type 2 bonds apart, and one such pair 5 bonds away from each other. And so on hydrophobic-hydrophobic pairs...

Does this help?

Regards

Miklos

User 1cbb912c5a

26-11-2008 10:49:32

Hi,

I'm really very sorry, but I saw this document earlier and it didn't help me to understand this notation.

Sorry, but I still don't understand what is going on with this notation.

for any new suggeston I will be appreciate

best regards

Ralf

ChemAxon efa1591b5a

27-11-2008 14:42:30

These strings simply encode the histograms for each pharmacophoric feature pair. Numbers correspond to histogram bins.

Helps?

Miklos