about screen

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

Hi,





to generate fingerprint and other molecular descriptors one can use the generatemd command: http://www.chemaxon.com/jchem/doc/user/GenerateMD.html.





An introduction to the Screen package can be found here: http://www.chemaxon.com/jchem/doc/user/Screen.html.





I hope this helps. Regards





Miklos

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

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

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

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





Helps?





Miklos