Automated Docking of Flexible Molecules Into Receptor Binding Sites by Ligand Self-Organization In Situ

被引:6
|
作者
Klenner, Alexander [1 ]
Weisel, Martin [1 ]
Reisen, Felix [1 ]
Proschak, Ewgenij [1 ]
Schneider, Gisbert [1 ,2 ]
机构
[1] Goethe Univ Frankfurt, Chair Chem & Bioinformat, D-60323 Frankfurt, Germany
[2] Swiss Fed Inst Technol, Inst Pharmaceut Sci, CH-8093 Zurich, Switzerland
关键词
Virtual screening; Drug design; Molecular modeling; Binding pocket; Natural product; DYNAMICS;
D O I
10.1002/minf.200900010
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
[No abstract available]
引用
收藏
页码:189 / 193
页数:5
相关论文
共 50 条
  • [21] A theory of mode of action of azolylalkylquinolines as DNA binding agents using automated flexible ligand docking
    Sobhani, Armin Madadkar
    Amini, Sara Rasoul
    Tyndall, Joel D. A.
    Azizi, Ebrahim
    Daneshtalab, Mohsen
    Khalaj, Ali
    JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 2006, 25 (04): : 459 - 469
  • [22] A simple method for improving torsion optimization of ligand molecules in receptor binding sites
    Che, JW
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2005, 1 (04) : 634 - 642
  • [23] Challenges of docking in large, flexible and promiscuous binding sites
    Kotev, Martin
    Soliva, Robert
    Orozco, Modesto
    BIOORGANIC & MEDICINAL CHEMISTRY, 2016, 24 (20) : 4961 - 4969
  • [24] A model for the self-organization of exit sites in the endoplasmic reticulum
    Heinzer, Stephan
    Woerz, Stefan
    Kalla, Claudia
    Rohr, Karl
    Weiss, Matthias
    JOURNAL OF CELL SCIENCE, 2008, 121 (01) : 55 - 64
  • [25] Automated Design of Pluripotent Stem Cell Self-Organization
    Libby, Ashley R. G.
    Briers, Demarcus
    Haghighi, Iman
    Joy, David A.
    Conklin, Bruce R.
    Belta, Calin
    McDevitt, Todd C.
    CELL SYSTEMS, 2019, 9 (05) : 483 - +
  • [26] The Role of Hydrodynamic Interactions in Self-Organization of Biological Molecules
    Ando, Tadashi
    Skolnick, Jeffrey
    BIOPHYSICAL JOURNAL, 2012, 102 (03) : 400A - 400A
  • [27] Molecular Dynamics of the Self-Organization of Dilinoleoyl Phosphatidylethanolamine Molecules
    A. B. Shumm
    A. A. Yurchenko
    P. D. Korotkova
    V. I. Timofeev
    A. R. Gusel’nikova
    Yu. A. Vladimirov
    Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques, 2021, 15 : 1012 - 1014
  • [28] Self-organization of fullerene molecules in thin polymeric films
    Voznyakovskii, A. P.
    Kudoyarov, M. F.
    Piotrovskii, L. B.
    FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2008, 16 (5-6) : 654 - 658
  • [29] Self-organization across scales: from molecules to organisms
    Saha, Tanumoy
    Galic, Milos
    PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY B-BIOLOGICAL SCIENCES, 2018, 373 (1747)
  • [30] Molecular Dynamics of the Self-Organization of Dilinoleoyl Phosphatidylethanolamine Molecules
    Shumm, A. B.
    Yurchenko, A. A.
    Korotkova, P. D.
    Timofeev, V. I.
    Gusel'nikova, A. R.
    Vladimirov, Yu. A.
    JOURNAL OF SURFACE INVESTIGATION, 2021, 15 (05): : 1012 - 1014