pKa - Difficult to
calculate accurately, there are a few sites that give
experimentally determined data.
pKa Data Compiled by David Ripin
and David Evans (Harvard University)
Bordwell pKa Table Acidity in DMSO (Univ.
of Wisconsin)
Zirchrom list of over 600 acids
and bases
See Also:-
Dissociation constants of organic bases in aqueous
solution. D.D. Perrin. Butterworths, 1965.
Dissociation constants of organic acids in aqueous
solution. G.Kortum, W.Vogel and K.Andrussow. Butterworth,
1961.
The Chemaxon
website
Provides free access to Marvin a Java based chemical editor
for drawing chemical structures. It has a rich (and
growing) list of editing features, is chemically aware and
is able to call ChemAxon's structure based calculation
plugins for structures on the canvas.
Virtual Computational Chemistry
Lab
This site provides free
on-line tools, which are helpful in performing
computational chemistry, ADME/T and chemoinformatics tasks
including the building and visualisation of chemical
structures, the calculation of molecular properties and the
analysis of relationships between chemical structure and
properties.
On-line software includes:-
-
ALOGPS 2.1 is the most accurate program to predict lipophilicity and aqueous solubility of molecules
-
ASNN calculates highly predictive non-linear neural network models
-
E-BABEL is molecular structure information interchange hub
-
PNN produces clearly interpretable analytical non-linear models
-
PCLIENT generates more than 3000 descriptors
-
PLS implements original two-step descriptors selection procedure
-
UFS produces a reduced data set that contains no redundancy and a minimal amount of multicollinearity
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