Some Thoughts on Evaluating Predictive Models
Practical Cheminformatics,
I'd like to use this post to provide a few suggestions for those writing papers that report the performance of predictive models.
Which method is more accurate? or Errors have error bars
Proteins and Wave Functions,
2017.01.10 update: this blogpost is now available as a citeable preprint2016.12.15 update: I have written a program that…
Prediction of amine pKa values of drug-like molecules using semiempirical QM methods - take 2
Proteins and Wave Functions,
I screwed up some of the calculations describes in this post so I am starting fresh.In an earlier study we showed that pKa…
Derek Lowe to world: "Beware of von Neumann's elephants"
The Curious Wavefunction,
"With four parameters you can fit an elephant to a curve,with five you can make him wiggle his trunk" - John von NeumannThat…
Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals
Computational Chemistry Highlights,
Anthony Nicholls Journal of Computer-Aided Molecular Design 2014 (Open Access)Contributed by +Jan JensenAlmost every computed…