Chemical-functional space exploration of plant N-alkylamides

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Chemical-functional space exploration of plant N-alkylamides DruQuaR Chemical-functional space exploration of plant N-alkylamides , Jente Boonen1, Vikas Sharma2, Vinot Dixit2 and Bart De Spiegeleer1 1 Drug Quality and Registration (DruQuaR) group, Faculty of Pharmaceutical Sciences,Ghent University, Harelbekestraat 72, 9000 Ghent, Belgium (bart.despiegeleer@ugent.be) (O. Ref.: 2011-251a). 2 Department of Pharmaceutical Sciences, Dr. H.S. Gour University, Sagar 470003 M.P., India. OBJECTIVE BIOLOGICAL SYSTEM 1. Database - 3D structure optimization - Descriptor selection 2. Clustering - HCA/PCA Interdisciplinary 21 plant families Chemistry Functionality ? RESULTS CONCLUSIONS Chemical space of N-alkylamides: defined by: hydrophobicity + size + rotability + shape + saturation. Relationship with chromatographic and functional behaviour (QSPR). Drug Quality & Registration (DruQuaR) format Man06.001.006-v01