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Pattern recognition strategies for molecular surfaces. II. Surface complementarity
Author(s) -
Exner Thomas E.,
Keil Matthias,
Brickmann Jürgen
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10087
Subject(s) - complementarity (molecular biology) , fuzzy logic , simplex , surface (topology) , computer science , algorithm , mathematics , artificial intelligence , geometry , genetics , biology
Fuzzy logic based algorithms for the quantitative treatment of complementarity of molecular surfaces are presented. Therein, the overlapping surface patches defined in article I1 of this series are used. The identification of complementary surface patches can be considered as a first step for the solution of molecular docking problems. Standard technologies can then be used for further optimization of the resulting complex structures. The algorithms are applied to 33 biomolecular complexes. After the optimization with a downhill simplex method, for all these complexes one structure was found, which is in very good agreement with the experimental results. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1188–1197, 2002