CATEGORY
Molecular Screening
SOURCE
RDKit
DESCRIPTION
Virtual screening using molecular similarity
INPUTS
Query: A Dataset of Molecules that specify the query structures
Target: A Dataset of Molecules containing the structures to be screened
OUTPUTS
A Dataset of Molecules containing only those from the Target input that are in the specified similarity range compared to any of the Query input structures.
OPTIONS
| Similarity | Similarity threshold range. Defaults are 0.7 for the min and 1.0 for the max. |
| Descriptor | The fingerprint/descriptor type. Choices are maccs, morgan2, morgan3 and rdkit (default) |
| Metric | The similarity metric to use. Choices are asymmetric, braunblanquet, cosine, kulczynski, mcconnaughey, rogotgoldberg, russel, sokal, tanimoto (default) |
ADDITIONAL INFO
This cell is similar to the RDKitSimilarityScreening cell except that multiple query structures can be specified and this is done using an input rather than sketching a single structure as a cell option.