Sentence examples for molecular similarity using from inspiring English sources

PubChem 2-D neighboring quantifies molecular similarity using the PubChem substructure fingerprints and Tanimoto coefficient as described above.

The analysis was based on pairwise comparisons of the activity similarity and molecular similarity using different molecular representations.

As a result, PubChem3D quantifies 3-D molecular similarity using six different scores: ST, CT, and ComboT scores for each of the superposition methods.

It quantifies molecular similarity using the Gaussian-shape overlay method by Grant and Pickup [12 15], implemented in ROCS [16, 17].

A second test set (TS2) was then defined as a 50% subset of TS1 representing the molecules most dissimilar to the training set, with Open Babel [36] used to measure molecular similarity using the default fingerprint.

As a result, PubChem3D quantifies 3-D molecular similarity using six different scores: ST ST-opt, CT ST-opt, ComboT ST-opt, ST CT-opt, CT CT-opt, and ComboT CT-opt, where superscripts "ST-opt" and "CT-opt" indicate the ST-optimization and CT-optimization, respectively.

To cluster the dataset molecules and for the nearest-neighbour prediction, we calculated all pair-wise molecular similarities using our in-house similarity tool GMA [31].

A parallel to this relative of Polygonum minus was drawn due to molecular systematic studies of the two showing 100% similarity using molecular genetic marker derived from four accessions of Polygonum minus [ 41].

We calculate the molecular similarity scores using a method called PARITY (proportion of atoms residing in identical topology), which can conveniently be combined to give a similarity score for all cognate reactants or products in the reaction.

Molecular similarity is used in ligand-based virtual screening [5 8], SAR by catalog and to predict side effects.

In assessing molecular similarity, we used three structural (ECFP4, FCFP4, and MACCS) and descriptor-based (DES) metrics to determine which compounds would be selected as neighbors of a query from different aspects.