jrash/chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

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.

Getting started

Package details

AuthorJacqueline Hughes-Oliver [aut], Jeremy Ash [aut, cre], Atina Brooks [aut]
MaintainerJeremy Ash <jrash@ncsu.edu>
URL https://github.com/jrash/ChemModLab
Package repositoryView on GitHub
Installation Install the latest version of this package by entering the following in R:
jrash/chemmodlab documentation built on May 18, 2023, 8:42 p.m.