Insilico design ligand

[ss_kalve]

I've Insilico designed ligand which will bind and inhibit HIV integrase protein.I've its chemical structure.Can I get to know which compound is this?Is there any software for that?

[mith]

Yes, if you can draw the structure using smiles code you can do a search on pubmed.

[ss_kalve]

Thank u but can u plz tell me abt smiles code.I've structure on spdbv.

[mith]

http://pubchem.ncbi.nlm.nih.gov/search/search.cgi

So they have a sketch function where you can draw the structure. It's basically a name convention for structures. There's probably some tutorials online.

[ss_kalve]

Thank u.I'll try it.

[blcr11]

You might show it to your friendly local organic chemist who maybe could give you a name for the compoud. If it isn't too complicated, the free version of Chemsketch (from ACD) has a structure-to-name function as well as a structure-smiles interconverter if you really need the smiles string. The commercial version of ISISdraw has the same functions, but I'm not sure about the demo version. Ditto for Chemdraw.