CINF 72-Methods for effective virtual screening and scaffold-hopping in chemical compounds

被引：0
|
作者：
Wale, Nikil [1 ]
Karypis, George [1 ]
Watson, Ian A. [2 ]
机构：
[1] Univ Minnesota, Dept Comp Sci, Minneapolis, MN 47408 USA
[2] Eli Lilly & Co, Indianapolis, IN 46285 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2007年 / 234卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
72-CINF
引用
收藏
页数：1
相关论文
共 50 条
  • [21] From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space
    Klenner, Alexander
    Haehnke, Volker
    Geppert, Tim
    Schneider, Petra
    Zettl, Heiko
    Haller, Sarah
    Rodrigues, Tiago
    Reisen, Felix
    Hoy, Benjamin
    Schaible, Anja Maria
    Werz, Oliver
    Wessler, Silja
    Schneider, Gisbert
    MOLECULAR INFORMATICS, 2012, 31 (01) : 21 - 26
  • [22] A New Fingerprint of Chemical Compounds and Its Application to Drugs Virtual Screening
    Sheng Zhen
    Huang Qi
    Kang Hong
    Liu Qi
    Cao Zhiwei
    Zhu Ruixin
    ACTA CHIMICA SINICA, 2011, 69 (16) : 1845 - 1850
  • [23] Scaffold Hopping with Virtual Screening from IP3 to a Drug-Like Partial Agonist of the Inositol Trisphosphate Receptor
    Vasudevan, Sridhar R.
    Singh, Nisha
    Churchill, Grant C.
    CHEMBIOCHEM, 2014, 15 (18) : 2774 - 2782
  • [24] Scaffold Hopping for Identification of Novel PKCβII Inhibitors Based on Ligand and Structural Approaches, Virtual Screening and Molecular Dynamics Study
    Grewal, Baljinder K.
    Sobhia, Masilamani E.
    COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2014, 17 (01) : 2 - 11
  • [25] Scaffold Hopping Using Two-Dimensional Fingerprints: True Potential, Black Magic, or a Hopeless Endeavor? Guidelines for Virtual Screening
    Vogt, Martin
    Stumpfe, Dagmar
    Geppert, Hanna
    Bajorath, Juergen
    JOURNAL OF MEDICINAL CHEMISTRY, 2010, 53 (15) : 5707 - 5715
  • [26] Virtual Screening of Chemical Compounds for Discovery of Complement C3 Ligands
    Mohan, Rohith R.
    Wilson, Mark
    Gorham, Ronald D., Jr.
    Harrison, Reed E. S.
    Morikis, Vasilios A.
    Kieslich, Chris A.
    Orr, Asuka A.
    Coley, Alexis V.
    Tamamis, Phanourios
    Morikis, Dimitrios
    ACS OMEGA, 2018, 3 (06): : 6427 - 6438
  • [27] The hierarchical QSAR technology for effective virtual screening and molecular design of the promising antiviral compounds
    Kuz'min, VE
    Artemenko, AG
    Muratov, EN
    Lozitsky, VP
    Fedchuk, AS
    Lozytska, RN
    Boschenko, YA
    Gridina, TL
    ANTIVIRAL RESEARCH, 2005, 65 (03) : A70 - A71
  • [28] Forging New Scaffolds from Old: Combining Scaffold Hopping and Hierarchical Virtual Screening for Identifying Novel Bcl-2 Inhibitors
    Kanakaveti, Vishnupriya
    Rathinasamy, Sakthivel
    Rayala, Suresh K.
    Gromiha, Michael
    CURRENT TOPICS IN MEDICINAL CHEMISTRY, 2019, 19 (13) : 1162 - 1172
  • [29] Methods to Improve Ranking Chemical Structures in Ligand-Based Virtual Screening
    Al-Dabbagh, Mohammed Mumtaz
    Salim, Naomie
    Saeed, Faisal
    EMERGING TRENDS IN INTELLIGENT COMPUTING AND INFORMATICS: DATA SCIENCE, INTELLIGENT INFORMATION SYSTEMS AND SMART COMPUTING, 2020, 1073 : 259 - 269
  • [30] Toward virtual screening of billions of compounds using GPU-accelerated cheminformatics methods
    Isayev, Olexandr
    Fourches, Denis
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 247
12345