The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 6, 1996, Pages 521-534

  Anzalia, Soheila ^a   Barnickel, Gerhard ^a   Krug, Michael ^a   Sadowski, Jens ^b   Wagener, Markus ^b   Gasteiger, J ^b   Polanski, Jaroslaw ^c  

^a MERCK KGAA   (Germany)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c UNIVERSITY OF SILESIA   (Poland)

Author keywords

Kohonen maps; Molecular electrostatic potential; QSAR; Shape analysis

Indexed keywords

BIOACTIVITY; COMPUTATIONAL CHEMISTRY; ELECTRONIC PROPERTIES; ELECTROSTATICS; LIPIDS; MOLECULAR GRAPHICS; NEURAL NETWORKS;

KOHONEN; KOHONEN'S MAPS; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR SURFACES; NEURAL NETWORK APPLICATION; QSAR; SELF-ORGANISING NEURAL NETWORKS; SHAPE-ANALYSIS; SURFACE GEOMETRIES; TWO-DIMENSIONAL MAP;

MOLECULES;

STEROID; TRANSCORTIN;

ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; DRUG DESIGN; ELECTRICITY; METABOLISM; SURFACE PROPERTY;

DRUG DESIGN; ELECTROSTATICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); STEROIDS; SURFACE PROPERTIES; TRANSCORTIN;

EID: 0030339936     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/bf00134176     Document Type: Article

References (2)

1. Cramer III, R.D., Patterson, D.E. and Bunce, J.D., J. Am. Chem. Soc., 110 (1988) 5959.
2. Kubinyi, H. (Ed.) 3D QSAR in Drug Design: Theory, Methods and Applications, ESCOM, Leiden, The Netherlands, 1993.