More on Client and Web Interfaces to RDBMS - Design and Use of Relational Databases in Chemistry - page 152

simplex smarts

8

6

4

2

0

-2

-4

-2 0 8 8 8 8

predicted value

Figure 12.2 Predicted versus experimental values of logp using R linear models
fit.

This function can then be used to easily estimate a logp value for any
valid SMILES. For example, the following SQL computes the same result
as the select statement above.

Select glogp('c1ccccc1C(=O)NC');

And the following estimates logP for an entire table.

Select smiles, glogp(smiles) from structure;