ApplicabilityDomain

traindata

testdata

<p>significance level for control limit threshold</p>

pvalue

desname

<p><code>ApplicabilityDomain</code> evaluates the applicability domain for a chemmodlab model
using a Hotteling T2 control chart.</p>

Contains a set of methods for fitting models and methods for
validating the resulting models. The statistical methodologies comprise
a comprehensive collection of approaches whose validity and utility have
been accepted by experts in the Cheminformatics field. As promising new
methodologies emerge from the statistical and data-mining communities, they
will be incorporated into the laboratory. These methods are aimed at discovering
quantitative structure-activity relationships (QSARs). However, the user can
directly input their own choices of descriptors and responses, so the capability
for comparing models is effectively unlimited.

Jeremy Ash

chemmodlab

A Cheminformatics Modeling Laboratory for Fitting and Assessing
Machine Learning Models

Jacqueline Hughes-Oliver

Atina Brooks

ApplicabilityDomain function

Compute applicability domain for a chemmodlab model — ApplicabilityDomain

Compute applicability domain for a chemmodlab model

ApplicabilityDomain: Compute applicability domain for a chemmodlab model

Description

Usage

Arguments