Small Molecule Docking and Scoring

被引:125
作者
Muegge, Ingo [1 ]
Rarey, Matthias [2 ]
机构
[1] Bayer Res Ctr, West Haven, CT 06516 USA
[2] Schloss Birlinghoven, Inst Algorithms & Sci Comp SCAI, German Natl Res Ctr Informat Technol GMD, D-53754 St Augustin, Germany
来源
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 17 | 2001年 / 17卷
关键词
D O I
10.1002/0471224413.ch1
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
[No abstract available]
引用
收藏
页码:1 / 60
页数:60
相关论文
共 311 条
[1]   ICM - A NEW METHOD FOR PROTEIN MODELING AND DESIGN - APPLICATIONS TO DOCKING AND STRUCTURE PREDICTION FROM THE DISTORTED NATIVE CONFORMATION [J].
ABAGYAN, R ;
TOTROV, M ;
KUZNETSOV, D .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1994, 15 (05) :488-506
[2]   Computational methods to predict binding free energy in ligand-receptor complexes [J].
Ajay ;
Murcko, MA .
JOURNAL OF MEDICINAL CHEMISTRY, 1995, 38 (26) :4953-4967
[3]   Fast and accurate predictions of relative binding energies [J].
Alex, A ;
Finn, P .
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1997, 398 :551-554
[4]   CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION [J].
ALLEN, FH ;
BELLARD, S ;
BRICE, MD ;
CARTWRIGHT, BA ;
DOUBLEDAY, A ;
HIGGS, H ;
HUMMELINK, T ;
HUMMELINKPETERS, BG ;
KENNARD, O ;
MOTHERWELL, WDS ;
RODGERS, JR ;
WATSON, DG .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (OCT) :2331-2339
[5]  
[Anonymous], 1989, GENETIC ALGORITHM SE
[6]  
Apostolakis J, 1998, J COMPUT CHEM, V19, P21, DOI 10.1002/(SICI)1096-987X(19980115)19:1<21::AID-JCC2>3.0.CO
[7]  
2-0
[8]   NEW METHOD FOR PREDICTING BINDING-AFFINITY IN COMPUTER-AIDED DRUG DESIGN [J].
AQVIST, J ;
MEDINA, C ;
SAMUELSSON, JE .
PROTEIN ENGINEERING, 1994, 7 (03) :385-391
[9]   Inter-residue potentials in globular proteins and the dominance of highly specific hydrophilic interactions at close separation [J].
Bahar, I ;
Jernigan, RL .
JOURNAL OF MOLECULAR BIOLOGY, 1997, 266 (01) :195-214
[10]   METHODOLOGICAL ADVANCES IN PROTEIN NMR [J].
BAX, A ;
GRZESIEK, S .
ACCOUNTS OF CHEMICAL RESEARCH, 1993, 26 (04) :131-138