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On Jul 31, 2008, at 9:59 AM, Egon Willighagen wrote: > On Thu, Jul 31, 2008 at 3:43 PM, Rajarshi Guha <[EMAIL PROTECTED]> > wrote: >> Reproducible is definitely a worthy model. But equally important is >> quality. > > Surely we aim at the most statistically sound *and* most predictive > model. But anyone can do that. That is debatable :) >> Recent papers [1,2] suggests that crystal lattice energies >> should be taken into account - but for that they used structures from >> the CCDC. > > I fully agree... the solubility is certainly not just a function of > the molecular structure, but of the (polymorph) crystal structure > too... > > Indeed, it's an interesting challenge :) > > Polymorph prediction in itself already is a challenge (there is a > biannual(?) competition for that), and correlating those polymorphs to > solubility is a whole other story... force fields for crystal > structures have their limitations... > > So, a simple QSAR approach would be rather quick-and-dirty, but might > not do that bad... At the very least, if OSS polymorph prediction is not available, a low energy conformer derived using a water solvent model would be a reasonable starting point >> I don't know whether taking into account >> multiple confs (say via Boltzmann weighting) would be useful Also >> good partial charges would be useful (MOPAC would be a good option >> for that). > > SVN is back up again. So, partial charges would be a good way to > contribute to this effort. First need the appropriate structrues >> It might also be useful to derive some sort of interaction >> descriptors from MD runs (described in [2]) >> >> [2] http://dx.doi.org/10.1021/mp070030+ > > Have not read [2]... it is using open source tools? No - ------------------------------------------------------------------- Rajarshi Guha <[EMAIL PROTECTED]> GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84 - ------------------------------------------------------------------- Gods are fragile things; they may be killed by a whiff of science or a dose of common sense. -- Chapman Cohen -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.8 (Darwin) iEYEARECAAYFAkiRx8IACgkQZqGSLFHnnoRDJQCgv8//BP2sBOh5u/5/l+4enMDI /kQAn17vOqdLEmj5ZDlv2UPndBdXZlUq =3Db/ -----END PGP SIGNATURE----- ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
