RDKit Similarity Screening

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 MoleculeThe query structure
SimilaritySimilarity threshold range. Defaults are 0.7 for the min and 1.0 for the max.
DescriptorThe fingerprint/descriptor type. Choices are maccs, morgan2, morgan3 and rdkit (default)
MetricThe similarity metric to use. Choices are asymmetric, braunblanquet, cosine, kulczynski, mcconnaughey, rogotgoldberg, russel, sokal, tanimoto (default)

ADDITIONAL INFO