chemmodlab (version 2.0.0)
A Cheminformatics Modeling Laboratory for Fitting and Assessing
Machine Learning Models
Description
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.