New fuzzy logic strategies for bio-molecular recognition.
The concepts of molecular similarity and molecular complementarity, playing important roles in the broad field of molecular recognition, are chemical problems, in which the eyeball technique used by a human observer is very successful but which are very hard to code into a computer algorithm. Based on the model of molecular surfaces, our new approach defines overlapping surface patches with similar molecular properties. These patches are used to represent local features of the molecule in a way, which is beyond the atomistic resolution but can nevertheless be applied in partial similarity as well as complementarity analyses in a very general sense. It is shown that this molecular description can be used as the first step in a docking algorithm for complexes, where the structures of both molecules are known, as well as for the identification of possible active sites without the knowledge of specific molecules binding to this site.
Exner
T E
TE
Mathematical Chemistry Research Unit, Department of Chemistry, University of Saskatchewan, 110 Science Place, Saskatoon, SK, Canada S7N 5C9. exner@pc.chemie.tu-darmstadt.de
Keil
M
M
Brickmann
J
J
D000465:Algorithms; D001665:Binding Sites; D017143:Fuzzy Logic; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D016571:Neural Networks, Computer; D010363:Pattern Recognition, Automated; D021281:Quantitative Structure-Activity Relationship