Visual and computational analysis of structure-activity relationships in high-throughput screening data

被引：41
|
作者：
Gedeck, P
Willett, P
机构：
[1] Novartis Pharmaceut UK Ltd, Novartis Horsham Res Ctr, Horsham RH12 5AB, W Sussex, England
[2] Univ Sheffield, Krebs Inst Biomolec Res, Sheffield S10 2TN, S Yorkshire, England
[3] Univ Sheffield, Dept Informat Studies, Sheffield S10 2TN, S Yorkshire, England
来源：
CURRENT OPINION IN CHEMICAL BIOLOGY | 2001年 / 5卷 / 04期
关键词：
D O I：
10.1016/S1367-5931(00)00219-2
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：
Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. Recent work in visualisation and data mining has been used to develop structure-activity relationships from such chemical-biological datasets.
引用
收藏
页码：389 / 395
页数：7
相关论文
共 50 条
  • [41] Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
    Greeley, Jeff
    Jaramillo, Thomas F.
    Bonde, Jacob
    Chorkendorff, I. B.
    Norskov, Jens K.
    NATURE MATERIALS, 2006, 5 (11) : 909 - 913
  • [42] High-Throughput Computational Screening of Two-Dimensional Semiconductors
    Wang, Vei
    Tang, Gang
    Liu, Ya-Chao
    Wang, Ren-Tao
    Mizuseki, Hiroshi
    Kawazoe, Yoshiyuki
    Nara, Jun
    Geng, Wen Tong
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (50): : 11581 - 11594
  • [43] Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
    Jeff Greeley
    Thomas F. Jaramillo
    Jacob Bonde
    Ib Chorkendorff
    Jens K. Nørskov
    Nature Materials, 2006, 5 : 909 - 913
  • [44] Computational High-throughput Screening of Drug-Membrane Thermodynamics
    Bereau, Tristan
    BIOPHYSICAL JOURNAL, 2018, 114 (03) : 557A - 557A
  • [45] High-throughput computational solvent screening for lignocellulosic biomass processing
    Koenig-Mattern, Laura
    Komarova, Anastasia O.
    Ghosh, Arpa
    Linke, Steffen
    Rihko-Struckmann, Liisa K.
    Luterbacher, Jeremy
    Sundmacher, Kai
    CHEMICAL ENGINEERING JOURNAL, 2023, 452
  • [46] High-Throughput Computational Screening of Solid-Binding Peptides
    Qi, Xin
    Pfaendtner, Jim
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 20 (07) : 2959 - 2968
  • [47] High-throughput computational screening of nanoporous materials in targeted applications
    Ren, Emmanuel
    Guilbaud, Philippe
    Coudert, Francois-Xavier
    DIGITAL DISCOVERY, 2022, 1 (04): : 355 - 374
  • [48] High-throughput computational screening of metal-organic frameworks
    Colon, Yamil J.
    Snurr, Randall Q.
    CHEMICAL SOCIETY REVIEWS, 2014, 43 (16) : 5735 - 5749
  • [49] High-throughput screening
    Nature, 2002, 418 (6893) : 109 - 110
  • [50] High-throughput screening
    Aris Persidis
    Nature Biotechnology, 1998, 16 : 488 - 489
12345