TMDIM: an improved algorithm for the structure prediction of transmembrane domains of bitopic dimers
| Autor: | Siti Azma Jusoh, Shirley W. I. Siu, Han Cao, Hio Kuan Tai, Marcus C. K. Ng |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Models
Molecular 0301 basic medicine 030102 biochemistry & molecular biology Computer science Improved algorithm Molecular Conformation Structure (category theory) Membrane Proteins Quantitative Structure-Activity Relationship Computational biology Protein Structure Secondary Transmembrane protein Computer Science Applications 03 medical and health sciences Transmembrane domain Crystallography 030104 developmental biology Protein Domains Drug Design Drug Discovery Humans Protein Multimerization Physical and Theoretical Chemistry Algorithms |
| Zdroj: | Journal of Computer-Aided Molecular Design. 31:855-865 |
| ISSN: | 1573-4951 0920-654X |
| DOI: | 10.1007/s10822-017-0047-0 |
| Popis: | $$\alpha$$ -Helical transmembrane proteins are the most important drug targets in rational drug development. However, solving the experimental structures of these proteins remains difficult, therefore computational methods to accurately and efficiently predict the structures are in great demand. We present an improved structure prediction method TMDIM based on Park et al. (Proteins 57:577–585, 2004) for predicting bitopic transmembrane protein dimers. Three major algorithmic improvements are introduction of the packing type classification, the multiple-condition decoy filtering, and the cluster-based candidate selection. In a test of predicting nine known bitopic dimers, approximately 78% of our predictions achieved a successful fit (RMSD |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|