Computationally, the most common way to measure this is to compare molecular fingerprints, binary or count vectors that encode features of molecules.
The time to encode ChEMBL previously took 42 47 min now only takes 6 8 min. -type maccs The CDK MACCS fingerprint uses 166 keys to encode features of a structure and can be used for similarity searching.
These vector entries may be physicochemical properties, for example, molecular weight, surface area, orbital energies, or they may describe topological indices that encode features such as the properties of individual atoms and bonds.
We review evidence that natural selection has designed a series of internal regulatory variables that encode features of the other person (e.g., kinship, formidability, cooperative value) and the situation (e.g., the magnitude of the welfare at stake).
Half of the 55 targets encode features of primary or secondary metabolism whereby quinolone production was frequently affected.
Areas V1 and V4 encode features in a retinotopic manner with receptive field sizes being biologically realistic and larger in V4 than V1 (see [8] for further detail).
A central idea of this class of models is that specific views of objects are represented, which encode features under specific viewing conditions such as viewpoint, rather than view-invariant features such as three-dimensional structure [28].
Half of the identified targets encode features of primary or secondary metabolism, and the other half is shared in equal portions by genes assigned to the categories of transport, regulation or motility/chemotaxis (Tables 1 & 2).
They encode features responsible for polar interactions between molecules.
