Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small molecules.

ABSTRACT:

Background

In silico predictive models have proved to be valuable for the optimisation of compound potency, selectivity and safety profiles in the drug discovery process.

Results

camb is an R package that provides an environment for the rapid generation of quantitative Structure-Property and Structure-Activity models for small molecules (including QSAR, QSPR, QSAM, PCM) and is aimed at both advanced and beginner R users. camb's capabilities include the standardisation of chemical structure representation, computation of 905 one-dimensional and 14 fingerprint type descriptors for small molecules, 8 types of amino acid descriptors, 13 whole protein sequence descriptors, filtering methods for feature selection, generation of predictive models (using an interface to the R packag

SUBMITTER: Murrell DS 

PROVIDER: S-EPMC4551546 | biostudies-literature | 2015

REPOSITORIES: biostudies-literature