Molecule-pharmacophore superpositioning and pattern matching in computational drug design.

By Gerhard Wolber, T. Seidel, Fabian Bendix, T. Langer. 2008

293 citations recorded by the source corpus.

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Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “A critical issue that needs to be addressed by current pharmacophore construction algorithms is the development of an effective molecular alignment tool [140].”
Rethinking drug design in the artificial intelligence era (2019, unknown): “Chemical design can be considered pattern matching 69–71 and, indeed, computer-based de novo design methods have been explored as idea generators to support drug design since the 1990s 72,73 .”
Pharmacophore modeling and applications in drug discovery: challenges and recent advances. (2010, background): “437–460, Marcel Dekker 15 Wolber, G. et al. (2008) Molecule-pharmacophore superpositioning and pattern”
Computational Methods in Drug Discovery (2014, methodology): “However, this requires additional levels of expertise to program (Wolber et al., 2008).”
ZINCPharmer: pharmacophore search of the ZINC database (2012, methodology): “An interaction pharmacophore may be elucidated from a set of known active ligands by identifying a consensus pharmacophore that is conformationally accessible to all these ligands (1,4).”
iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis (2011, background): “Recently, some approaches have been proposed to derive pharmacological interactions from known compounds [8-10].”