Consensus Ensemble Multitarget Neural Network Model of Anxiolytic Activity of Chemical Compounds and Its Use for Multitarget Pharmacophore Design.

ABSTRACT: A classification consensus ensemble multitarget neural network model of the dependence of the anxiolytic activity of chemical compounds on the energy of their docking in 17 biotargets was developed. The training set included compounds thathadalready been tested for anxiolytic activity and were structurally similar to the 15 studied nitrogen-containing heterocyclic chemotypes. Seventeen biotargets relevant to anxiolytic activity were selected, taking into account the possible effect on them of the derivatives of these chemotypes. The generated model consistedof three ensembles of artificial neural networks for predicting three levels of anxiolytic activity, with sevenneural networks in each ensemble. A sensitive analysis of neurons in an ensemble of neural networks for a high level of activ

SUBMITTER: Vassiliev PM 

PROVIDER: S-EPMC10223244 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature