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3D-Segmentierungstechniken und vektorwertige Bewertungsfunktionen für symbolisches Protein-Protein-Docking
Ackermann, Friedrich Herrmann, Grit Posch, Stefan Sagerer, Gerhard
Ackermann, Friedrich
Herrmann, Grit
Posch, Stefan
Sagerer, Gerhard
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Issue Date
1995
Submitted date
2024-05-29
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Adobe PDF, 9.52 MB
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Abstract
The growing number of known 3D protein structures asks for computing systems predicting whether and where two molecules interact with each other. This requires search for possible docking sites of proteins. Based on results of preprocessing techniques like computation of molecular surfaces and segmentation, a knowledge based control algorithm implemented with the semantic network ERNEST searches for geometrical and chemical complementarity on molecular surfaces, computes coarse docking positions considering steric clash and simple geometric judgement functions. Additionally, ERNEST guides a more detailed analysis of finer calcultations including correlation of geometry and hydrophobicity. The proposed hierarchical system allows to predict completely automatically and in reasonable short computing times possible docking sites for two given proteins. A set of 18 representative examples is discussed.
Citation
Bioinformatics - from nucleic acids and proteins to cell metabolism, 105 - 124
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Book chapter
conference paper
conference paper
Language
de
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Series/Report no.
GBF monographs ; Volume 18
ISSN
0930-4320
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ISBN
3527300724
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Attribution-NonCommercial-ShareAlike 4.0 International