So I have to admit that I got it wrong and it looks
like Ligand Efficiency (LE) is actually thermodynamically valid after all. You’ll
recall my earlier objections to LE on the grounds that the standard
concentration of 1 M has been arbitrarily chosen and that our perception of
compound quality depends on the units of concentration in which the relevant
equilibrium constants are defined. A
Russian friend recently alerted me to an article in the Siberian Journal of
Thermodynamics in which she thought I might be interested and was kind enough
to scan it for me because this journal is not available in the West due to the
current frosty relations with Russia. This
seminal study by RR Raskolnikov demonstrates unequivocally that the 1 M
standard concentration is absolutely and uniquely correct thus countering all known
(and even some unknown) objections to LE as a metric of compound quality. The math is quite formidable and the central
proof is based on the convergence characteristics of the trace of the partial
molar polarizability tensor.
Enigmatically, the author acknowledges the assistance of an individual
named only as Porfiry Petrovich in helping him to find the truth after a long
search. Raskolnikov’s career path appears to have been
rather unorthodox. Originally from St
Petersburg, he moved east because of some trouble with a student loan and for
many years he was dependent on what his wife was able to earn.
1 comment:
Good find! I believe Raskolnikov also did some work on the WTF:
http://practicalfragments.blogspot.com/2013/04/one-metric-to-rule-them-all.html
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