CATEGORY
Molecular Screening
SOURCE
RDKit
DESCRIPTION
Virtual screening using molecular similarity
INPUTS
A Dataset of Molecules
OUTPUTS
A Dataset of Molecules containing only those from the input that are in the specified similarity range compared to the query structure.
OPTIONS
| Query Molecule | The query structure |
| 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) |