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Volumn 725, Issue 1-3, 2005, Pages 239-242

Functional virtual screening of estrogen receptor α modulators by FlexX-Pharm

Author keywords

Estrogen receptor; FlexX Pharm; Virtual screening

Indexed keywords


EID: 21944441527     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.02.083     Document Type: Article
Times cited : (8)

References (39)
  • 1
    • 21944445566 scopus 로고    scopus 로고
    • http://www.bio.vu.nl/nvtb/Docking.html.
  • 19
    • 21944456661 scopus 로고    scopus 로고
    • note
    • Standard parameters of FlexX 1.13.2 program were used as implemented in SYBYL 6.9.2 package unless highlighted. The particle concept was always checked to simulate the significant role of structural water molecules in formation of protein-ligand complexes. Default protonation states were used as defined in FlexX. Formal charges at protein residues were normally assigned if not marked later. All stored poses were rescored using the CScore module of SYBYL 6.9.2 comprising the following functions: Dock, Chem, FlexX, PMF, and Gold scoring function. SYBYL 6.9.2 and FlexX 1.13.2 are available from Tripos Inc. 1699 South Hanley Road St. Louis, MO 63144-2319, USA.
  • 31
    • 84875759240 scopus 로고    scopus 로고
    • © 1995-2004 Prous Science
    • Integrity database, © 1995-2004 Prous Science, www.prous.com.
    • Integrity Database
  • 33
    • 21944450075 scopus 로고    scopus 로고
    • note
    • Definition of enrichment factor (EF): EF=fraction of active compounds in subset/fraction of active compounds in library.
  • 39
    • 0001797110 scopus 로고
    • Ligand molecules were treated as neutral. 3D coordinates were generated from 2D coordinates using CONCORD 5.1.1 (Pearlman, R.S. Chem. Des. Auto. News, 1987, 2, 1) and at the same time the salts were dropped out. CONCORD transforms the information contained in a molecule's atomic connection table into atomic co-ordinates. One conformer was generated for each compound of the input library. Inactive molecules were chosen from WDI after applying 2D property filters, such as removal of compounds having molecular weight less than 200 or greater than 800, rotatable bonds more than 15, log P larger than 7. Molecules with metal atoms were also flagged. A set of well-known ERα ligands was mixed with inactive set to test the robustness of the process.
    • (1987) Chem. Des. Auto. News , vol.2 , pp. 1
    • Pearlman, S.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.