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Exact(7)

In the final step, the remaining molecules are assigned to the cluster seeds.

Based on these identifiers, molecules are assigned to the user-defined names and the reactions in the network are interpreted.

In other words, if active and inactive molecules are scored identically, the inactive molecules are assigned better ranks.

After the cluster center molecules are assigned, the ownership of each remaining molecule to which cluster is then determined based on their similarity to the center molecule.

In this set 157 molecules are assigned to six different clusters that correspond to six clearly defined scaffolds shared by the members of each cluster.

Advantages of our similarity measure include interpretability (atoms of two molecules are assigned to each other, each pair with a score expressing local similarity; this can be visualized to show similar regions of two molecules and the degree of their similarity) and the possibility to introduce knowledge about the target where available.

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Similar(53)

Each of the three molecules was assigned a separate isotropic displacement parameter B iso.

The protein and RNA molecules were assigned a low dielectric constant of 2.0 with a solvent dielectric constant of 78.0.

Highly similar library compounds are assigned a top rank, whereas molecules with a small similarity to the query molecule are assigned a low rank.

Each molecule was assigned to a point on this 3D-grid.

In the final model, a water molecule was assigned to this electron density, although it could represent a Ca2+ with very low occupancy.

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