Re: Numbers, Big numbers, and Random numbers
"Just look at predicted LogD; it's usually way off experimental results"
Calculating ( or rather estimating LogD is POTENTIALLY risky, but often is suprisingly good. HOWEVER the best method (short of measuring everything - which can be time-consuming & error-prone itself ) is a good measurement of a representative molecule and and then using that as a basis for prediction.
I've worked with the best in this area and there are definitely some huge pitfalls in BLINDLY estimating LogD by machine