syswerda@bbn.com (Gilbert Syswerda) (12/06/90)
I am looking for the results of work people have done in the area of predicting the chemical and physical properties of molecules. What would be ideal is a program that could compute properties of a molecule based on its formulation. The kind of information that would be useful is hydrophobicity/philicity, electron withdrawing/donation, aliphatic/aromatic, flexibility/rigidity, planar/non-planar (and other topological features), and heterocyclic/non-heterocyclic. Properties of molecules in solution would also be very useful. The idea here is that there are large databases of molecules with known interactions (e.g. binding rate at a receptor site in the nervous system). Various techniques (e.g. ID3) could be applied to these databases to construct classification schemes, and these could then be used to predict the properties of new molecules. For this to work, a meaningful set of parameters (like those listed above) must exist for each molecule. These parameters are difficult and costly to obtain experimentally; it is usually easier to simply try the molecule to see if it has the desired effect. The parameters are also probably difficult to compute as well, but some are easy (e.g. molecular weight). At any rate, I would like to find out what can be computed today and what the general state-of-the-art is in this area.