Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening

被引:0
|
作者
Melissa F. Adasme
Sarah Naomi Bolz
Ali Al-Fatlawi
Michael Schroeder
机构
[1] Biotechnology Center (BIOTEC),
[2] CMCB,undefined
[3] Technische Universitat Dresden,undefined
来源
关键词
Fragments; Binding mode; Structural data; Non-covalent interactions; Interactions fingerprint;
D O I
暂无
中图分类号
学科分类号
摘要
引用
收藏
相关论文
共 50 条
  • [1] Decomposing compounds enables reconstruction of interaction fingerprints for structure-based drug screening
    Adasme, Melissa F.
    Bolz, Sarah Naomi
    Al-Fatlawi, Ali
    Schroeder, Michael
    JOURNAL OF CHEMINFORMATICS, 2022, 14 (01)
  • [2] Function and structure-based screening of compounds, peptides and proteins to identify drug candidates
    Malik, Vidhi
    Dhanjal, Jaspreet Kaur
    Kumari, Anjani
    Radhakrishnan, Navaneethan
    Singh, Kamya
    Sundar, Durai
    METHODS, 2017, 131 : 10 - 21
  • [3] Knowledge Based Identification of Potent Antitubercular Compounds Using Structure Based Virtual Screening and Structure Interaction Fingerprints
    Kumar, Ashutosh
    Chaturvedi, Vinita
    Bhatnagar, Shalini
    Sinha, Sudhir
    Siddiqi, Mohammad Imran
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2009, 49 (01) : 35 - 42
  • [4] Structure-based screening for discovery of sweet compounds
    Ben Shoshan-Galeczki, Yaron
    Niv, Masha Y.
    FOOD CHEMISTRY, 2020, 315
  • [5] Structure-based screening and design in drug discovery
    van Dongen, M
    Weigelt, J
    Uppenberg, J
    Schultz, J
    Wikström, M
    DRUG DISCOVERY TODAY, 2002, 7 (08) : 471 - 478
  • [6] Virtual screening in structure-based drug discovery
    Barril, X
    Hubbard, RE
    Morley, SD
    MINI-REVIEWS IN MEDICINAL CHEMISTRY, 2004, 4 (07) : 779 - 791
  • [7] Drug repositioning by structure-based virtual screening
    Ma, Dik-Lung
    Chan, Daniel Shiu-Hin
    Leung, Chung-Hang
    CHEMICAL SOCIETY REVIEWS, 2013, 42 (05) : 2130 - 2141
  • [8] Structure-Based Drug Screening and Ligand-Based Drug Screening with Machine Learning
    Fukunishi, Yoshifumi
    COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING, 2009, 12 (04) : 397 - 408
  • [9] Structural Protein-Ligand Interaction Fingerprints (SPLIF) for Structure-Based Virtual Screening: Method and Benchmark Study
    Da, C.
    Kireev, D.
    JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2014, 54 (09) : 2555 - 2561
  • [10] Structure-based screening of low-affinity compounds
    Carr, R
    Jhoti, H
    DRUG DISCOVERY TODAY, 2002, 7 (09) : 522 - 527