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Updated: Feb 11, 2026

A Protocol for Computer-Based Protein Structure and Function Prediction
Published on: November 3, 2011
From Structure to Function: A New Approach to Detect Functional Similarity among Proteins Independent from Sequence
Stefan Schmitt1, Manfred Hendlich1, Gerhard Klebe1
1Philipps-Universität Marburg Institut für Pharmazeutische Chemie Marbacher Weg 6, 35032 Marburg (Germany) Fax: (+49) 6421-282-8994.
Abstract:
Protein function is almost invariably linked with the specific recognition of substrates or endogenous ligands in particular binding pockets; proteins of related function should, therefore, share comparable recognition pockets. On the basis of this idea a new computer method has been developed to detect functional relationships among proteins, independent of a particular sequence or fold homology, in which the functionality of the residues is translated into simple physicochemical descriptors. By this method novel ligands in drug design can be suggested.
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