AstexViewer™:: a visualisation aid for structure-based drug design

被引：121
作者：
Hartshorn, MJ [1 ]
机构：
[1] Astex Technol Ltd, Cambridge CB5 9QA, England
来源：
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2002年 / 16卷 / 12期
关键词：
structure-based drug design; web-based molecular graphics; molecular viewer; protein-ligand complexes;
D O I：
10.1023/A:1023813504011
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
AstexViewer(TM) is a Java molecular graphics program that can be used for visualisation in many aspects of structure-based drug design. This paper describes its functionality, implementation and examples of its use. The program can run as an Applet in a web browser allowing structures to be displayed without installing additional software. Applications of its use are described for visualisation and as part of a structure based design platform. The software is being made freely available to the community and may be downloaded from http:// www.astex-technology.com/AstexViewer.
引用
收藏
页码：871 / 881
页数：11
相关论文
共 16 条
[1]   THE CCP4 SUITE - PROGRAMS FOR PROTEIN CRYSTALLOGRAPHY [J].
BAILEY, S .
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 1994, 50 :760-763
[2]   STROMELYSIN-1 - 3-DIMENSIONAL STRUCTURE OF THE INHIBITED CATALYTIC DOMAIN AND OF THE C-TRUNCATED PROENZYME [J].
BECKER, JW ;
MARCY, AI ;
ROKOSZ, LL ;
AXEL, MG ;
BURBAUM, JJ ;
FITZGERALD, PMD ;
CAMERON, PM ;
ESSER, CK ;
HAGMANN, WK ;
HERMES, JD ;
SPRINGER, JP .
PROTEIN SCIENCE, 1995, 4 (10) :1966-1976
[3]   The Protein Data Bank [J].
Berman, HM ;
Westbrook, J ;
Feng, Z ;
Gilliland, G ;
Bhat, TN ;
Weissig, H ;
Shindyalov, IN ;
Bourne, PE .
NUCLEIC ACIDS RESEARCH, 2000, 28 (01) :235-242
[4]   Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase [J].
Birch, L ;
Murray, CW ;
Hartshorn, MJ ;
Tickle, IJ ;
Verdonk, ML .
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2002, 16 (12) :855-869
[5]   ALGORITHM FOR COMPUTER CONTROL OF A DIGITAL PLOTTER [J].
BRESENHAM, JE .
IBM SYSTEMS JOURNAL, 1965, 4 (01) :25-30
[6]   CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS [J].
BROOKS, BR ;
BRUCCOLERI, RE ;
OLAFSON, BD ;
STATES, DJ ;
SWAMINATHAN, S ;
KARPLUS, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217
[7]  
Catmull Edwin Earl, 1974, SUBDIVISION ALGORITH
[8]   SOLVENT-ACCESSIBLE SURFACES OF PROTEINS AND NUCLEIC-ACIDS [J].
CONNOLLY, ML .
SCIENCE, 1983, 221 (4612) :709-713
[9]   Development and validation of a genetic algorithm for flexible docking [J].
Jones, G ;
Willett, P ;
Glen, RC ;
Leach, AR ;
Taylor, R .
JOURNAL OF MOLECULAR BIOLOGY, 1997, 267 (03) :727-748
[10]   IMPROVED METHODS FOR BUILDING PROTEIN MODELS IN ELECTRON-DENSITY MAPS AND THE LOCATION OF ERRORS IN THESE MODELS [J].
JONES, TA ;
ZOU, JY ;
COWAN, SW ;
KJELDGAARD, M .
ACTA CRYSTALLOGRAPHICA SECTION A, 1991, 47 :110-119
12