Thus, a compatibility graph between two molecules can be traversed in a much faster way.
Using such fingerprints, the similarity between two molecules can be calculated in a straightforward manner with simple similarity metrics such as Tanimoto [1], Dice [2], and so on.
The ST, CT, and ComboT scores between two molecules can be evaluated in two different molecular superpositions [24 26]: (1) in the ST- or shape-optimized superposition, and (2) in the CT- or feature-optimization superposition.
By employing a target protein that does not interact with endogenous bacterial proteins, the structural details of the specific interaction between these molecules can be observed in the absence and presence of post-translational modification within a cellular environment.
After the preprocessing, the actual similarity calculation between two molecules can be conducted.
The first one is the space of biological functions, where the distance between two molecules can be defined by the number of steps (edges) in a graph defining pairwise functional relations (such as protein-protein interactions) along the shortest path connecting them.
Cross-linking between oppositely charged molecules can be used to prepare chitosan microparticles.
The interaction between the solvent molecules can be expressed by viscosity η and by surface tension Ts.
Thus, the chain bonds between the polymer molecules can be cut off to generate plastic deformation on the thin-film surface.
