Novel computational biology methods and their applications to drug discovery

doi:10.1007/s11515-011-1125-7

Frontiers in Biology

2011, Vol. 6

Issue (4): 289-299 https://doi.org/10.1007/s11515-011-1125-7

REVIEW

本期目录

Novel computational biology methods and their applications to drug discovery

Sharangdhar S. PHATAK^1,2, Hoang T. TRAN², Shuxing ZHANG²(

)

1. School of Biomedical Informatics, The University of Texas Health Science Center, 7000 Fannin Street, Houston, TX 77030, USA; 2. The Integrated Molecular Discovery Laboratory, Department of Experimental Therapeutics, The University of Texas M.D. Anderson Cancer Center, 1515 Holcombe Blvd, Houston, TX 77030, USA

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Abstract：

Computational biology methods are now firmly entrenched in the drug discovery process. These methods focus on modeling and simulations of biological systems to complement and direct conventional experimental approaches. Two important branches of computational biology include protein homology modeling and the computational biophysics method of molecular dynamics. Protein modeling methods attempt to accurately predict three-dimensional (3D) structures of uncrystallized proteins for subsequent structure-based drug design applications. Molecular dynamics methods aim to elucidate the molecular motions of the static representations of crystallized protein structures. In this review we highlight recent novel methodologies in the field of homology modeling and molecular dynamics. Selected drug discovery applications using these methods conclude the review.

Key words： computational biology drug discovery homology modeling molecular dynamics structure-based drug design

收稿日期: 2010-12-03 出版日期: 2011-08-01

Corresponding Author(s): ZHANG Shuxing,Email:shuzhang@mdanderson.org

引用本文:

. Novel computational biology methods and their applications to drug discovery[J]. Frontiers in Biology, 2011, 6(4): 289-299.
Sharangdhar S. PHATAK, Hoang T. TRAN, Shuxing ZHANG. Novel computational biology methods and their applications to drug discovery. Front Biol, 2011, 6(4): 289-299.

链接本文:

https://academic.hep.com.cn/fib/CN/10.1007/s11515-011-1125-7
https://academic.hep.com.cn/fib/CN/Y2011/V6/I4/289

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