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Multiconformation databases

Fig. 8.11 The molecular structures of 42 and 43. Compound 43 was identified by searching a multiconformational database for molecules that were similar in shape to 42. Fig. 8.11 The molecular structures of 42 and 43. Compound 43 was identified by searching a multiconformational database for molecules that were similar in shape to 42.
Rarey, M., Kramer, B., Lengauer, T., Klebe, G. A fast flexible docking method using an incremental construction algorithm. /. Mol. Biol. 1996, 263, 470-489. Joseph-McCarthy, D., Alvarez, J.C. Automated generation of MCSS-derived phar-macophoric DOCK site points for searching multiconformation databases. Proteins 2003, 53, 189-202. [Pg.191]

Application Multiconformer database Single-conformer database... [Pg.466]

Del Rio A, Barbosa AJM, Caporuseio F (2011) Use of large multiconformational databases with structure-based pharmacophore models for fast screening of commercial compound collections. J Cheminform 3 P27... [Pg.148]

Whole molecule methods include DOCK and extensions to DOCK allowing ligand flexibility, " " the use of multiconformation databases, 2- molecular surface pattern matching, ellipsoid casting, " AUTODOCK, " " other Monte Carlo and/or simulated annealing methods, - and distance geometry.As already mentioned, excellent reviews of the field of docking are available. [Pg.44]

See other pages where Multiconformation databases is mentioned: [Pg.391]    [Pg.397]    [Pg.187]    [Pg.194]    [Pg.201]    [Pg.125]    [Pg.260]    [Pg.547]    [Pg.4020]    [Pg.220]    [Pg.220]    [Pg.468]    [Pg.40]    [Pg.154]    [Pg.370]    [Pg.92]    [Pg.220]    [Pg.220]    [Pg.206]    [Pg.11]    [Pg.15]    [Pg.46]    [Pg.55]   
See also in sourсe #XX -- [ Pg.44 ]



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Multiconformer databases

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