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FlexX program

Figure 5 Flow chart of docking in the example of the FlexX program. Figure 5 Flow chart of docking in the example of the FlexX program.
In the study of isozyme-selective modulators for protein kinase C (PKC), docking simulations of the benzolactam 16 (BL-V8) with the crystal structure of the PKCd) C1B domain were performed using the FlexX program in SYBYL <2005JA5746>. The data provided evidence that the CH-Jt-interaction plays a pivotal role in the binding of 16 to the PKC5 C1B domain. The binding affinity was enhanced in the naphtholactam 17 (NL-V8) by the effective manipulation of the CH-7l-interaction. [Pg.259]

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]

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]

Normally, programs for virtual screening, for example, docking software, do not take multiple hydrogen placements of these three types into account. There are, however, a few partial solutions. The docking program FlexX [11] can generate stereoisomers on... [Pg.273]

Automated docking programs (AutoDock v3.0.5, FlexX, GOLD v2.1)... [Pg.65]

Docking poses generated by AutoDock, GOLD, and FlexX can be easily pooled and/or rescored with SCORE (21), the three scoring functions available in the X-SCORE program (22), and/or user-defined scoring functions. This can be achieved via simple scripts that extract the relevant information from the various output files (an example of such a script is available from the authors upon request). When the results are saved in a format readable to SYBYL (i.e., tab-separated columns), the energy scores can be listed and imported into a SYBYL spreadsheet ... [Pg.85]

FlexX Automated docking program with incremental construction algorithm and regression-based scoring function... [Pg.445]

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See also in sourсe #XX -- [ Pg.667 ]

See also in sourсe #XX -- [ Pg.667 ]



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FlexX

FlexX docking program

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