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.
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Popular Predecessors
- SDF Reader10 %
- RDKit Fingerprint7 %
- Free-Wilson Matched Pairs5 %
- GroupBy5 %
- RDKit From Molecule4 %
- RDKit Descriptor Calculation4 %
- Column Filter3 %
- Molecule Type Cast3 %
- Math Formula3 %
- Fingerprints Expander3 %
- Concatenate2 %
Row Filter (deprecated)2 %- Table Partitioner2 %
- MMP Molecule Filter (RDKit)2 %
File Reader2 %- XLogP2 %
- MarvinSketch1 %
- Nominal Value Row Filter1 %
- Reference Row Filter1 %
Column Rename1 %Column Splitter1 %- Rule Engine1 %
- RDKit Canon SMILES1 %
- RDKit Optimize Geometry1 %
- Fingerprints1 %
- RDKit Kekulizer1 %
- RDKit Salt Stripper1 %
- MolImporter< 1 %
- Split Collection Column< 1 %
- Java Snippet< 1 %
String To Number< 1 %Joiner< 1 %- Missing Value< 1 %
- Sorter< 1 %
- Molecular Properties< 1 %
- RDKit From InChI< 1 %
- Molecule Properties< 1 %
- Canonical SMILES< 1 %
- Generate 2D Coordinates< 1 %
- MMP Molecule Multi-cut Fragment (RDKit)< 1 %
- Normalize Plates (Z-Score)< 1 %
- MolConverter< 1 %
- Desirability Ranking< 1 %
CSV Reader< 1 %Table Reader< 1 %- Group Loop Start< 1 %
- Random Forest Learner< 1 %
- Random Forest Predictor (Regression)< 1 %
Cell Splitter< 1 %- Category to Number< 1 %
Number To String< 1 %- Cross Joiner< 1 %
Row Splitter (deprecated)< 1 %- Row Sampler< 1 %
- Table Transposer< 1 %
- IF Switch< 1 %
- Random Number Assigner< 1 %
- Viz Input Connector< 1 %
- Substructure Search< 1 %
- RDKit Add Conformers< 1 %
- RDKit Add Hs< 1 %
- RDKit MCS< 1 %
- RDKit Molecule Substructure Filter< 1 %
- RDKit To Molecule< 1 %
- RDKit Substructure Filter< 1 %
- MMP Molecule Fragment (RDKit)< 1 %
- Automated Matched Pairs< 1 %
Table Column to Variable< 1 %Table Row to Variable< 1 %- Column Combiner< 1 %
- Duplicate Row Filter< 1 %
- RDKit SMILES Headers< 1 %
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