Docking of protein molecules

Daniel Fischer, Shuo L. Lin, Ruth Nussinov, Haim Wolfson

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

The problem of receptor-ligand recognition and binding is encountered in a very large number of biological processes. The behavior of the molecules depends both on their geometric shape and on the chemical interactions among their atoms. This work addresses only the geometrical (key-in-lock) aspect of the problem, where acceptable solutions should exhibit shape complementarity. The problem we are faced with here is reminiscent of partial 3-D surface matching problems in computer vision. Here we present a new 3-D molecular surface representation by (hundreds of) sparse interest (critical) points with associated normals and a subsequent matching approach which is based on the Geometric Hashing paradigm originally developed for Computer Vision motivated object recognition applications. Potential solutions resulting in the interpenetration of the molecules are discarded by a subsequent verification procedure. Numerous examples of the successful geometric prediction of our technique are presented. In all cases the performance of our algorithm has been by several orders of magnitude faster than of other state-of-the-art docking algorithms.

Original languageEnglish
Title of host publicationProceedings of the 12th IAPR International Conference on Pattern Recognition - Conference B
Subtitle of host publicationPattern Recognition and Neural Networks, ICPR 1994
PublisherInstitute of Electrical and Electronics Engineers
Pages145-149
Number of pages5
ISBN (Electronic)0818662700
StatePublished - 1 Jan 1994
Externally publishedYes
Event12th IAPR International Conference on Pattern Recognition - Conference B: Pattern Recognition and Neural Networks, ICPR 1994 - Jerusalem, Israel
Duration: 9 Oct 199413 Oct 1994

Publication series

NameProceedings - International Conference on Pattern Recognition
Volume2
ISSN (Print)1051-4651

Conference

Conference12th IAPR International Conference on Pattern Recognition - Conference B: Pattern Recognition and Neural Networks, ICPR 1994
Country/TerritoryIsrael
CityJerusalem
Period9/10/9413/10/94

ASJC Scopus subject areas

  • Computer Vision and Pattern Recognition

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