The beauty of molecular surfaces as revealed by self-organizing neural networks.
The Kohonen neural network is a self-organizing network that can be used for the projection of the surface properties of molecules. This allows one to view properties on a molecular surface, like the electrostatic potential in a single picture. These maps are useful for the comparison of molecules and provide a new definition of molecular similarity.
Gasteiger
J
J
Organisch-chemisches Institut, Technische Universität München, Germany.
Li
X
X
Uschold
A
A
D001482:Base Composition; D002073:Butanes / Q000737:chemistry; D019826:Cholic Acid; D002793:Cholic Acids / Q000737:chemistry; D003196:Computer Graphics; D003596:Cytosine / Q000737:chemistry; D004980:Ethane / Q000031:analogs & derivatives; D008697:Methane / Q000031:analogs & derivatives; D008958:Models, Molecular; D008968:Molecular Conformation; D016571:Neural Networks, Computer; D019800:Phenol; D010636:Phenols / Q000737:chemistry; D011407:Propane / Q000031:analogs & derivatives; D013499:Surface Properties
D002073:Butanes; D002793:Cholic Acids; D010636:Phenols; D019800:Phenol; D003596:Cytosine; D019826:Cholic Acid; D004980:Ethane; D008697:Methane; D011407:Propane