I know of several free IUPAC<->SMILES<->image plugins for forums. They also include an editor. It would save hassle & bandwidth if there were 3 extra commands:
[IUPAC]
[SMILES]
[IMAGE]
So people define the IUPAC or SMILES and an image is generated. It could even parse the stuff out to Chemspider (for physical & chemical info) and allow partial searches so people could search for a 3-methyl piperidine moiety (for example). It seems a lot of people are keen to learn more pharmaceutical chemistry and this would make things a whole lot easier (a picture speaks a thousand words). I want to see people asking questions and be able to draw the result. A SMILES string isn't big, so bandwidth wouldn't be an issue.
Also, still hoping someone can recommend something for 3D-QSAR. Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods DOI 10.1007/s00894-010-0745-1 takes 20 mu, 20 delta & 20 kappa agonists and produced a 3D pharmocore. The -CH=CH- wasn't included in any of the examples to they came up with a 3D graphic. The software was called HypoGen, but I think this is something developed for the community - it's freeware.
For mu, 2 hydrogen-bond acceptors, 1 aromatic and and 1 positively ionizable function. It didn't deal with the second aromatic seen in phenoperidine, fentanyl & those levorphanol derivatives with an ethyl followed by an aromatic. The the benzene was x10, the thiophene x30 and the furan x60. Although the numbers aren't quite on that scale, thiophene on fentanyl is twice as potent and furan 3x potent. That's 2 important binding sites not dealt with.
That paper, BTW, is THE roadmap to opioids. On a desert island, I would pick that & Opioids by R.Lenz.
[IUPAC]
[SMILES]
[IMAGE]
So people define the IUPAC or SMILES and an image is generated. It could even parse the stuff out to Chemspider (for physical & chemical info) and allow partial searches so people could search for a 3-methyl piperidine moiety (for example). It seems a lot of people are keen to learn more pharmaceutical chemistry and this would make things a whole lot easier (a picture speaks a thousand words). I want to see people asking questions and be able to draw the result. A SMILES string isn't big, so bandwidth wouldn't be an issue.
Also, still hoping someone can recommend something for 3D-QSAR. Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods DOI 10.1007/s00894-010-0745-1 takes 20 mu, 20 delta & 20 kappa agonists and produced a 3D pharmocore. The -CH=CH- wasn't included in any of the examples to they came up with a 3D graphic. The software was called HypoGen, but I think this is something developed for the community - it's freeware.
For mu, 2 hydrogen-bond acceptors, 1 aromatic and and 1 positively ionizable function. It didn't deal with the second aromatic seen in phenoperidine, fentanyl & those levorphanol derivatives with an ethyl followed by an aromatic. The the benzene was x10, the thiophene x30 and the furan x60. Although the numbers aren't quite on that scale, thiophene on fentanyl is twice as potent and furan 3x potent. That's 2 important binding sites not dealt with.
That paper, BTW, is THE roadmap to opioids. On a desert island, I would pick that & Opioids by R.Lenz.
