A molecular docking method using knowledge scoring function

Xi Cheng Wang; Xiao Yu Zhao; Ling Kang; Hong Lin Li

A molecular docking method using knowledge scoring function

Xi Cheng Wang^*
, Xiao Yu Zhao
, Ling Kang
, Hong Lin Li

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

Molecular docking plays an important role in computer-aided drug molecular optimal design. A knowledge scoring function for estimating the binding free energy by means of distances between atom pairs is introduced, whose formula is similar to that of potential of mean force (PMF). Based on the knowledge scoring function, and combining an improved multi-population adaptive genetic algorithm based on information entropy, a new docking program KGAsDock is developed. The comparing with famous docking program DOCK6.1 is given, and the numerical results show that the method can improve the docking accuracy considerably without reducing computing efficiency.

Original language	English
Pages (from-to)	157-161
Number of pages	5
Journal	Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology
Volume	50
Issue number	2
State	Published - Mar 2010
Externally published	Yes

Keywords

Genetic algorithm
Knowledge scoring function
Molecular docking
Optimization model

Cite this

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title = "A molecular docking method using knowledge scoring function",

abstract = "Molecular docking plays an important role in computer-aided drug molecular optimal design. A knowledge scoring function for estimating the binding free energy by means of distances between atom pairs is introduced, whose formula is similar to that of potential of mean force (PMF). Based on the knowledge scoring function, and combining an improved multi-population adaptive genetic algorithm based on information entropy, a new docking program KGAsDock is developed. The comparing with famous docking program DOCK6.1 is given, and the numerical results show that the method can improve the docking accuracy considerably without reducing computing efficiency.",

keywords = "Genetic algorithm, Knowledge scoring function, Molecular docking, Optimization model",

author = "Wang, \{Xi Cheng\} and Zhao, \{Xiao Yu\} and Ling Kang and Li, \{Hong Lin\}",

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language = "英语",

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pages = "157--161",

journal = "Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology",

issn = "1000-8608",

publisher = "Dalian University of Technology",

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TY - JOUR

T1 - A molecular docking method using knowledge scoring function

AU - Wang, Xi Cheng

AU - Zhao, Xiao Yu

AU - Kang, Ling

AU - Li, Hong Lin

PY - 2010/3

Y1 - 2010/3

N2 - Molecular docking plays an important role in computer-aided drug molecular optimal design. A knowledge scoring function for estimating the binding free energy by means of distances between atom pairs is introduced, whose formula is similar to that of potential of mean force (PMF). Based on the knowledge scoring function, and combining an improved multi-population adaptive genetic algorithm based on information entropy, a new docking program KGAsDock is developed. The comparing with famous docking program DOCK6.1 is given, and the numerical results show that the method can improve the docking accuracy considerably without reducing computing efficiency.

AB - Molecular docking plays an important role in computer-aided drug molecular optimal design. A knowledge scoring function for estimating the binding free energy by means of distances between atom pairs is introduced, whose formula is similar to that of potential of mean force (PMF). Based on the knowledge scoring function, and combining an improved multi-population adaptive genetic algorithm based on information entropy, a new docking program KGAsDock is developed. The comparing with famous docking program DOCK6.1 is given, and the numerical results show that the method can improve the docking accuracy considerably without reducing computing efficiency.

KW - Genetic algorithm

KW - Knowledge scoring function

KW - Molecular docking

KW - Optimization model

UR - https://www.scopus.com/pages/publications/77951981591

M3 - 文章

AN - SCOPUS:77951981591

SN - 1000-8608

VL - 50

SP - 157

EP - 161

JO - Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology

JF - Dalian Ligong Daxue Xuebao/Journal of Dalian University of Technology

IS - 2

ER -

A molecular docking method using knowledge scoring function

Abstract

Keywords

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