Evaluation of Software for Property Predictions

presentation · 10 years ago
by Yvonne Martin (Abbott Laboratories)
Calculator Plugins (logP logD pKa etc...)

In 2009 I was involved in a project that used its proprietary data to evaluate the relative ability of software programs to predict the measured values. We discovered many pitfalls with such a simple objective, identified “the best” programs, and discovered the limits of the accuracy of predicted values.