title: Confidence limits, error bars and method comparison in molecular modeling. Part 1: the calculation of confidence intervals.
abstract: Computational chemistry is a largely empirical field that makes predictions with substantial uncertainty. And yet the use of standard statistical methods to quantify this uncertainty is often absent from published reports. This article covers the basics of confidence interval estimation for molecular modeling using classical statistics. Alternate approaches such as non-parametric statistics and bootstrapping are discussed.
authors.affiliation: OpenEye Scientific Software, Inc., 9 Bisbee Court, Suite D, Santa Fe, NM, 87508, USA, anthony@eyesopen.com.
authors.forename: A
authors.initials: A
authors.lastname: Nicholls
mesh_terms: D000465:Algorithms; D019540:Area Under Curve; D017076:Computer-Aided Design; D006801:Humans; D016014:Linear Models; D008958:Models, Molecular; D016011:Normal Distribution; D011336:Probability