ZINC: A Free Tool to Discover Chemistry for Biology

被引：1883
作者：
Irwin, John J. [1 ]
Sterling, Teague [1 ]
Mysinger, Michael M. [1 ]
Bolstad, Erin S. [1 ]
Coleman, Ryan G. [1 ]
机构：
[1] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94158 USA
来源：
JOURNAL OF CHEMICAL INFORMATION AND MODELING | 2012年 / 52卷 / 07期
关键词：
SCF SOLVATION; FREE-ENERGIES; DATABASE; DOCKING; MODEL; PREDICTION; DESIGN; IMPACT; ENZYME; LEADS;
D O I：
10.1021/ci3001277
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
ZINC is a free public resource for ligand discovery. The database contains over twenty million commercially available molecules in biologically relevant representations that may be downloaded in popular ready-to-dock formats and subsets. The Web site also enables searches by structure, biological activity, physical property, vendor, catalog number, name, and CAS number. Small custom subsets may be created, edited, shared, docked, downloaded, and conveyed to a vendor for purchase. The database is maintained and curated for a high purchasing success rate and is freely available at zinc.docking.org.
引用
收藏
页码：1757 / 1768
页数：12
相关论文
共 39 条
  • [11] AM1-SM2 AND PM3-SM3 PARAMETERIZED SCF SOLVATION MODELS FOR FREE-ENERGIES IN AQUEOUS-SOLUTION
    CRAMER, CJ
    TRUHLAR, DG
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1992, 6 (06) : 629 - 666
  • [12] AN SCF SOLVATION MODEL FOR THE HYDROPHOBIC EFFECT AND ABSOLUTE FREE-ENERGIES OF AQUEOUS SOLVATION
    CRAMER, CJ
    TRUHLAR, DG
    [J]. SCIENCE, 1992, 256 (5054) : 213 - 217
  • [13] ChEMBL: a large-scale bioactivity database for drug discovery
    Gaulton, Anna
    Bellis, Louisa J.
    Bento, A. Patricia
    Chambers, Jon
    Davies, Mark
    Hersey, Anne
    Light, Yvonne
    McGlinchey, Shaun
    Michalovich, David
    Al-Lazikani, Bissan
    Overington, John P.
    [J]. NUCLEIC ACIDS RESEARCH, 2012, 40 (D1) : D1100 - D1107
  • [14] The Enzyme Function Initiative
    Gerlt, John A.
    Allen, Karen N.
    Almo, Steven C.
    Armstrong, Richard N.
    Babbitt, Patricia C.
    Cronan, John E.
    Dunaway-Mariano, Debra
    Imker, Heidi J.
    Jacobson, Matthew P.
    Minor, Wladek
    Poulter, C. Dale
    Raushel, Frank M.
    Sali, Andrej
    Shoichet, Brian K.
    Sweedler, Jonathan V.
    [J]. BIOCHEMISTRY, 2011, 50 (46) : 9950 - 9962
  • [15] Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
    Greenwood, Jeremy R.
    Calkins, David
    Sullivan, Arron P.
    Shelley, John C.
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2010, 24 (6-7) : 591 - 604
  • [16] Molecular complexity and its impact on the probability of finding leads for drug discovery
    Hann, MM
    Leach, AR
    Harper, G
    [J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2001, 41 (03): : 856 - 864
  • [17] Comparison of shape-matching and docking as virtual screening tools
    Hawkins, Paul C. D.
    Skillman, A. Geoffrey
    Nicholls, Anthony
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 2007, 50 (01) : 74 - 82
  • [18] Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
    Hawkins, Paul C. D.
    Skillman, A. Geoffrey
    Warren, Gregory L.
    Ellingson, Benjamin A.
    Stahl, Matthew T.
    [J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2010, 50 (04) : 572 - 584
  • [19] Structure-based activity prediction for an enzyme of unknown function
    Hermann, Johannes C.
    Marti-Arbona, Ricardo
    Fedorov, Alexander A.
    Fedorov, Elena
    Almo, Steven C.
    Shoichet, Brian K.
    Raushel, Frank M.
    [J]. NATURE, 2007, 448 (7155) : 775 - U2
  • [20] Benchmarking sets for molecular docking
    Huang, Niu
    Shoichet, Brian K.
    Irwin, John J.
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 2006, 49 (23) : 6789 - 6801
1234