RDKit Multi-Similarity Screening

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

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

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.