Sentence examples for molecular descriptors selected from inspiring English sources
The multiple linear regression approach is based on a variety of theoretical molecular descriptors, selected by the genetic algorithms-variable subset selection procedure.
The six molecular descriptors selected by HM in CODESSA were used as inputs for RBFNN.
Five molecular descriptors selected by genetic algorithm (GA) were used as the input variables for the LR model and two non-linear regression approaches.
The 28 molecular descriptors selected by stepwise regression, as the most feasible descriptors, were used as inputs for feed-forward neural network.
Molecular descriptors selected by the heuristic method (HM) in CODESSA were used as inputs to perform multiple linear regression (MLR), which is the simplest method that builds a single regression equation for a given data set.
A third example of usage is provided by a workflow (in Fig. 4e) used to build predictive classification models inside KNIME from bioactivity data, ADMET, adverse effects, or molecular descriptors selected from IDAAPM is demonstrated.
The most relevant molecular descriptors were selected using the genetic algorithm as a feature selection tool.
The relevant molecular descriptors were selected by Genetic Function Algorithm (GFA).
The best subset of molecular descriptors was selected with genetic algorithm (GA) from a variety of theoretical molecular descriptors, calculated for the chemical structures of cyclopropane derivatives.
Four molecular descriptors were selected from a pool of variables using genetic algorithm, and then used to built a QSAR model for a series of 1- azacyclyl -3-arylsulfonyl-1H-pyrrolo[2,3-b]pyridines as 5-HT6 receptor agonists or antagonists, useful for the treatment of central nervous system disorders.
This situation is usually disregarded and conclusions are based on a single result, leading to questions concerning the permanence of clusters in all the resulting dendrograms; this happens, for example, when using HCA for grouping molecular descriptors to select that less similar ones in QSAR studies.
