Ambit-GCM

Ambit-GCM is a new software tool for group contribution modelling (GCM),
developed as a part of the chemoinformatics platform AMBIT. It is an open-source
tool distributed under LGPL license, written in Java and based on the Chemistry
Development Kit. Ambit-GCM provides an environment for creating models of
molecular properties using additive schemes of zero, first or second orders.
Ambit-GCM supports a set of local atomic attributes used for dynamic
configuration of desired atom descriptions, which are applied to define fragments
of different sizes. All defined groups are exhaustively generated for each
molecule from a training set of compounds and combined to form the basic set of
GCM fragments. Additionally, Ambit-GCM users can define correction factors via
custom SMARTS notations or add externally calculated molecular descriptors. A
molecular property model is obtained as a sum over all found groups by
multiplying each group or correction factor frequency to its corresponding
contribution. Multiple linear regression analysis (MLRA) is used for group
contributions calculation. Ambit-GCM performs full statistical characterization
of the obtained MLRA models via various validation techniques: external tests
validation, cross validation, y-scrambling, etc. The software can be optionally
used only for molecule fragmentation combined with an external statistical
modelling package for further processing. Ambit-GCM example usage and test cases
are given.

Ambit-GCM: An Open-source Software Tool for Group Contribution Modelling.

Ambit-GCM is a tool for Group Contribution Modeling (GCM) and a part of <a href="https://bioinformaticshome.com/db/tool/AMBIT" target="_blank">AMBIT</a> chemoinformatics platform. The Ambit-GCM package brings a capability for creating models of molecular properties using additive zero, first, or second-order schemes.

Ambit-GCM

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