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For the bulk state of Hofmann-type MOFs, their spin transition behavior induced by guest molecules and external stimuli has long been discussed as a key subject.
The same training (31 molecules) and external validation (8 molecules) datasets of chemical compounds with their corresponding scaled bioactivity (({pK_{i}})) were taken from the published work [90] for model building in this workflow.
The latter concerns with fluctuation in number of molecules and external environment.
This effect is further amplified if PC axons are endowed with enhanced intrinsic growth properties, highlighting a complex triadic interplay between neuronal genes, inhibitory molecules and external stimuli in the control of CNS plasticity.
Generally, biological systems or organisms are subject to time-varying uncertainties, assumed to be in the form of both internal noise resulting from the birth and death of biochemical molecules, and external noise resulting from environmental perturbations [ 15, 19, 30- 34].
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The final data set contained 7314 molecules, which were randomly re-split into a training set with 4938 (67.5 %) molecules and an external test set with 2376 (32.5 %) molecules by weighing the distribution of their pLD50 values.
However, how small-molecule compounds and external stimuli like low pH activate and integrate intracellular signal transduction pathways to form completely new regulatory networks is still largely unknown.
The ability to monitor electron transfer between the molecule and the external measurement system form the basic principles for electronic detection of DNA.
The molecular surface is approximated by iterative removal of boundary tetrahedrons from the outermost layers (i.e., tetrahedrons found at the interface between the molecule and the external environment).
The molecular dynamics simulation of the nanocapsule filling by methane molecules takes place underT=300 K and external pressure 20 MPa.
This file contains information on the distribution of training set and external set molecules among active and inactive classes, cross-validation and external validation results for all the models implemented in this study and description of molecular property based descriptors used in this study.
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