Automated Matched Pairs
This node detects and outputs all the possible matched molecular pairs in a data set and returns the pairs, along with the corresponding (single-point) chemical transformations and property changes. Requires the RDKit nodes.
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.
- Type: Data Data with RDKit molecules, IDs and property values
- Type: Data Table containing matched pairs (left (L) and right (R)), transformation, context (=common substructure), property change, MCS distance and transformation atom count
- Type: Data Network adjacency matrix