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The most relevant molecular descriptors were selected using the genetic algorithm as a feature selection tool.
This work introduces the most relevant molecular simulation methods to help in the design of enantiopure molecularly imprinted catalysts, EMICs.
MLR have, however, the advantage of pinpointing the most relevant molecular characteristics responsible for the behavior of these compounds against Mycobacterium tuberculosis.
We use hyper-boxes classification method in combination with partial least squares regression to determine the most relevant molecular descriptors of the drug molecules in efficient classification.
One of the most relevant molecular properties that can be investigated by all-atom MD simulations is the time-dependent evolution of the complex noncovalent interaction networks governing such fundamental aspects as molecular recognition, binding strength, and mechanical and structural stability.
Biomarker Analysis allows the identification of the most relevant molecular biomarker candidates from a dataset based on contextual information such as mechanistic association with a disease or detection in bodily fluids.
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The detection of live cells is typically most relevant in molecular diagnostics.
Careful consideration is therefore needed as to what phenotype is most relevant, and molecular studies should target species where phenotypic data is available, when these data are a limiting factor.
The collective correlation analysis reveals that pyrrolic-N and hydroxyl are the most kinetically relevant molecular configurations of the N and O functional groups for facilitating VO2+/VO2+ redox kinetics.
In particular, understanding target function, and the impact of target blockade, in the overall molecular framework of normal and cancer cells, may be crucial in selecting the most clinically relevant molecular targets for the individual patient.
One of them is the selection of the most relevant set of molecular descriptors for the property or activity that is intended to be modeled.
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