PMID: 9177002May 1, 1997Paper

The receptor-like neural network for modeling corticosteroid and testosterone binding globulins

Journal of Chemical Information and Computer Sciences
Jarosław Polanski

Abstract

A neural-net method for simulation of corticosteroid and testosterone binding globulin (CBG, TBG)-ligand interactions is presented. Molecular modeling provides the geometry and partial atomic charges of 31 steroid molecules. The atomic coordinates within the molecule of the compound of the highest affinity are then used to train a self-organizing map (SOM) that forms a template for the comparison to other molecules. Comparison is done using a series of normalized patterns produced by the SOM. The template SOM, after overlaying on the set of random vectors, mimics the topology of the receptor site and is used to train unsupervisedly a neuron capable of recognizing the degree of similarity between the reference and tested patterns. A good correlation is observed for signals generated by the neuron plotted against the experimental CBG affinities. For TBG affinity modeling a modified procedure is designed which is capable of separating electrostatic and shape effects. The high predictive power of the model is achieved by keeping close analogy to the processes taking place at the real receptor sites.

Citations

Nov 27, 1998·Progress in Biophysics and Molecular Biology·G Schneider, P Wrede
Sep 5, 2003·Advanced Drug Delivery Reviews·Jaroslaw Polanski
Mar 29, 2011·Chemical Reviews·Rajeshwar P Verma, Corwin Hansch
Jun 13, 2009·Drug Discovery Today·Yan A IvanenkovKonstantin V Balakin
Jul 27, 2004·Journal of Chemical Information and Computer Sciences·Richard D BegerQian Xie
May 11, 2019·Current Topics in Medicinal Chemistry·Oscar Martínez-SantiagoHai Pham-The
Nov 28, 2006·Journal of Chemical Information and Modeling·Jaroslaw PolanskiTomasz Magdziarz
Mar 27, 2007·Journal of Chemical Information and Modeling·Rafal Gieleciak, Jaroslaw Polanski
Jun 3, 2021·International Journal of Molecular Sciences·Daniel LachJaroslaw Polanski
Oct 18, 2001·Journal of Chemical Information and Computer Sciences·H H Maw, L H Hall
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Jaroslaw PolanskiMiroslaw Wyszomirski
Nov 25, 2003·Journal of Chemical Information and Computer Sciences·Jaroslaw Polanski, Andrzej Bak
Oct 16, 2002·Journal of Chemical Information and Computer Sciences·Richard D BegerJackson O Lay

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