Erlwood Knime Open Source Cheminformatics version 4.0.0.qualifier by Erlwood
Because it is not based on MCS detection, the algorithm comparatively fast and efficient. More details can be found here:
1. Wagener, M. and Lommerse, J.P.M. (2006). "The quest for bioisosteric replacements". Journal of Chemical Information and Modeling, 46 (2), 677-685.
2. Hussain, J. and Rea, C. (2010). "Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets". Journal of Chemical Information and Modeling, 50 (3), 339-348.
3. Papadatos, G. et al. (2010). "Lead optimization using matched molecular pairs: Inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity". Journal of Chemical Information and Modeling, 50 (10), 1872-1886.
To use this node in KNIME, install Erlwood Knime Open Source Cheminformatics from the following update site:
A zipped version of the software site can be downloaded here.
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