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Insilico design ligand

Everything on bioinformatics, the science of information technology as applied to biological research.

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Insilico design ligand

Postby ss_kalve » Sat Dec 15, 2007 8:52 am

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?
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Postby mith » Sat Dec 15, 2007 9:11 am

Yes, if you can draw the structure using smiles code you can do a search on pubmed.
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Postby ss_kalve » Sat Dec 15, 2007 1:35 pm

Thank u but can u plz tell me abt smiles code.I've structure on spdbv.
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Postby mith » Sat Dec 15, 2007 4:11 pm

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.
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Postby ss_kalve » Mon Dec 17, 2007 4:30 am

Thank u.I'll try it.
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Postby blcr11 » Mon Dec 17, 2007 10:11 am

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.
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