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Volumn 9, Issue 6, 1999, Pages 895-900

Investigation of the S3 site of thrombin: Design, synthesis and biological activity of 4-substituted 3-amino-2-pyridones incorporating P1- argininals

Author keywords

[No Author keywords available]

Indexed keywords

PYRIDONE DERIVATIVE; THROMBIN INHIBITOR; ARGININE; BLOOD CLOTTING FACTOR 10A; PLASMIN; THROMBIN; TRYPSIN;

EID: 0033593971     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0960-894X(99)00102-X     Document Type: Article
Times cited : (23)

References (24)
  • 5
    • 0013481920 scopus 로고    scopus 로고
    • Bristol, J. A.; Ed.; Academic Press, San Diego
    • (d) Ripka, W. C., Vlasuk, G. P. Ann. Rep. Med. Chem. Bristol, J. A.; Ed.; Academic Press, San Diego, 1997, Vol. 32, pp 71.
    • (1997) Ann. Rep. Med. Chem. , vol.32 , pp. 71
    • Ripka, W.C.1    Vlasuk, G.P.2
  • 14
    • 4243690485 scopus 로고
    • (e) Bernstein, P. R.; Shaw, A.; Thomas, R. M.; Wolanin, E. J.; Warner, P.; EP 0 509 762 A2, 1992; Chem. Abstr. 1993, 119, 8683.
    • (1993) Chem. Abstr. , vol.119 , pp. 8683
  • 20
    • 0013613216 scopus 로고    scopus 로고
    • Conventional distance geometry methodology was modified in two fundamental ways to improve docking performance. First, the origin for the metric matrix calculation was assigned randomly to an atom center. With this modification, not only were the structures that were produced more randomized, but the method is faster than the conventional center of mass approach. Additionally, the concept of elastic constraints was implemented to strongly constrain user-selected atoms during the 4-dimensional structure refinement, with the upper bound of such constraints successively relaxed on each iteration of the subsequent 3-dimensional refinement if the corresponding interatomic distance violated the constraint. Without explicitly forcing a solution, this modification enables a bias to be included in the docking of two molecules or enables a directional preference in the growth of a fragment from a fixed structural motif
    • Conventional distance geometry methodology was modified in two fundamental ways to improve docking performance. First, the origin for the metric matrix calculation was assigned randomly to an atom center. With this modification, not only were the structures that were produced more randomized, but the method is faster than the conventional center of mass approach. Additionally, the concept of elastic constraints was implemented to strongly constrain user-selected atoms during the 4-dimensional structure refinement, with the upper bound of such constraints successively relaxed on each iteration of the subsequent 3-dimensional refinement if the corresponding interatomic distance violated the constraint. Without explicitly forcing a solution, this modification enables a bias to be included in the docking of two molecules or enables a directional preference in the growth of a fragment from a fixed structural motif.
  • 21
    • 0013607791 scopus 로고    scopus 로고
    • 1H NMR, HPLC, TLC) materials
    • 1H NMR, HPLC, TLC) materials.
  • 24
    • 0013631962 scopus 로고    scopus 로고
    • Compounds 3e-g were prepared using the same general procedure of Schemes 1 and 3, substituting the relevant sulfonyl chloride or sulfamoyl chloride for methanesulfonyl chloride in the reaction of 5a
    • Compounds 3e-g were prepared using the same general procedure of Schemes 1 and 3, substituting the relevant sulfonyl chloride or sulfamoyl chloride for methanesulfonyl chloride in the reaction of 5a.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.