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FlexX docking

FlexX An extension of the FlexX docking program which increases the efficiency of the docking of combinatorial libraries Tripos, Inc. http //www.tripos.com [32]... [Pg.359]

Define the ligand and reference structures and FlexX docking parameters... [Pg.74]

Fig. 34.10. Structural formula of INH and comparison of the poses derived from FlexX docking (single-colored) and crystallization experiment (thick bonds). Indicated is the crucial Arg98 that stabilizes all poses, A/ith the exception of the blue colored solution, A/hich interacts A/ith the acid group (red-colored oxygen atoms) on the opposite side (i.e., Asn67). Fig. 34.10. Structural formula of INH and comparison of the poses derived from FlexX docking (single-colored) and crystallization experiment (thick bonds). Indicated is the crucial Arg98 that stabilizes all poses, A/ith the exception of the blue colored solution, A/hich interacts A/ith the acid group (red-colored oxygen atoms) on the opposite side (i.e., Asn67).
Kramer B, M Rarey and T Lengauer 1999. Evaluation of the FLEXX Incremental Constructioi Algorithm for Protein-Ligand Docking. Proteins Structure, Function and Genetics 37 228-241. [Pg.739]

Inosine 5 -Monophosphate Dehydrogenase. A series of 21 known inosine 5 -monophosphate dehydrogenase (IMPDH) inhibitors was used to validate a virtual screening protocol. By application of a molecular weight filter (80 < MW < 400), 3425 compounds were extracted from an in-house reagent inventory system. Docking of these compounds into a substrate-IMPDH complex 3D structure was performed with the program FlexX three... [Pg.401]

Kramer B, Rarey M, Lengauer T. Evaluation of the FlexX incremental construction algorithm for protein ligand docking. Proteins Struct Fund Genet 1999 37 228-41. [Pg.424]

ADAM DOCK FlexX Hammerhead MCDOCK SANDOCK... [Pg.40]

See other pages where FlexX docking is mentioned: [Pg.39]    [Pg.72]    [Pg.73]    [Pg.187]    [Pg.108]    [Pg.302]    [Pg.212]    [Pg.407]    [Pg.72]    [Pg.73]    [Pg.39]    [Pg.72]    [Pg.73]    [Pg.187]    [Pg.108]    [Pg.302]    [Pg.212]    [Pg.407]    [Pg.72]    [Pg.73]    [Pg.683]    [Pg.37]    [Pg.387]    [Pg.389]    [Pg.391]    [Pg.398]    [Pg.400]    [Pg.401]    [Pg.402]    [Pg.404]    [Pg.405]    [Pg.411]    [Pg.412]    [Pg.413]    [Pg.37]    [Pg.41]    [Pg.42]    [Pg.46]    [Pg.47]    [Pg.104]    [Pg.106]    [Pg.108]    [Pg.111]    [Pg.12]    [Pg.24]    [Pg.190]    [Pg.71]    [Pg.72]    [Pg.72]    [Pg.87]    [Pg.89]   
See also in sourсe #XX -- [ Pg.108 ]



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Docking

Docks

FlexX

FlexX docking program

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