The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids.
It is shown how a self-organizing neural network such as the one introduced by Kohonen can be used to analyze features of molecular surfaces, such as shape and the molecular electrostatic potential. On the one hand, two-dimensional maps of molecular surface properties can be generated and used for the comparison of a set of molecules. On the other hand, the surface geometry of one molecule can be stored in a network and this network can be used as a template for the analysis of the shape of various other molecules. The application of these techniques to a series of steroids exhibiting a range of binding activities to the corticosteroid-binding globulin receptor allows one to pinpoint the essential features necessary for biological activity.
Anzali
S
S
Merck KGaA, Department of Medicinal Chemistry/Drug Design, Darmstadt, Germany.
Barnickel
G
G
Krug
M
M
Sadowski
J
J
Wagener
M
M
Gasteiger
J
J
Polanski
J
J
D015195:Drug Design; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D016571:Neural Networks, Computer; D055672:Static Electricity; D013256:Steroids / Q000737:chemistry* / Q000378:metabolism*; D013499:Surface Properties; D014156:Transcortin / Q000737:chemistry* / Q000378:metabolism*
D013256:Steroids; D014156:Transcortin