Pharmacophores using

In a related way, ensemble molecular dynamics derives a pharmacophore using restrained molecular dynamics for a collection of molecules. A force field model is set up so that none of the atoms in each molecule sees the atoms in ainy other molecule. This enables the molecules to be overlaid in space. A restraint term is included in the potential, which forces the appropriate atoms or functional groups to be overlaid in space. 

Teopsha, A. Zheng, W. Identification of the descriptor pharmacophores using variable selection QSAR applications to database mining. Curr. Pharm. Des. 2001, 7, 599-612. 

Chemical Feature-based Pharmacophores Used by LigandScout... 

Fig. 8.9 Composite protein structure-based pharmacophore used for virtual screening. Donor features and their corresponding interaction partners in the protein are colored blue, acceptor features and their correspond ing interaction partners are colored red and the acceptor/donor feature and the corre-...

Kaufman JJ, Koski WS, Harihan P, Crawford J, Garmer DM, Chan-Lizardo L. Prediction of toxicology and pharmacology based on model toxicophores and pharmacophores using the new TOX-MATCH-PHARM-MATCH program. IntJ Quantum Chem, Quantum Biol Symp 1983 10 375-416. 

Pharmacophores Using Variable Selection QSAR AppUcations to Database Mining. 

Sakamoto, T., Kondo, Y., Uchiyama, M. and Yamanaka, H. (1993) Concise s3mthesis of CC-1065/duocarmycin pharmacophore using the intramolecular Heck reaction. J. Chem. Soc., PerkinTrans. 1, 1941-2. 

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