Papers from the Seventh International Conference on Chemical Structures, Noordwijkerhout, The Netherlands, June 2005
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On the Use of 1H and 13C 1D NMR Spectra as QSPR DescriptorsAn atlas of forecasted molecular data. 2. Vibration frequencies of main-group and transition-metal neutral gas-phase diatomic molecules in the ground state.Assessing the scaffold diversity of screening libraries.Relationships between Molecular Complexity, Biological Activity, and Structural Diversity.Toxicity-indicating structural patterns.Making "real" molecules in virtual space.Seventh International Conference on Chemical Structures June 5−9, 2005 Noordwijkerhout, The NetherlandsGeneration of a focused set of GSK compounds biased toward ligand-gated ion-channel ligands.QSPR correlation of melting point for drug compounds based on different sources of molecular descriptors.A novel search engine for virtual screening of very large databases.Fully automated flexible docking of ligands into flexible synthetic receptors using forward and inverse docking strategies.Peak alignment of urine NMR spectra using fuzzy warping.Designing novel polymers with targeted properties using the signature molecular descriptor.The quest for bioisosteric replacements.In silico prediction of buffer solubility based on quantum-mechanical and HQSAR- and topology-based descriptors.The ROBIA program for predicting organic reactivity.Substructure mining using elaborate chemical representation.The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules.Scaffold hopping using clique detection applied to reduced graphs.
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Papers from the Seventh International Conference on Chemical Structures, Noordwijkerhout, The Netherlands, June 2005
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proceedings
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Papers from the Seventh Intern ...... ut, The Netherlands, June 2005
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Papers from the Seventh Intern ...... ut, The Netherlands, June 2005
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Papers from the Seventh Intern ...... ut, The Netherlands, June 2005
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P1476
Papers from the Seventh Intern ...... ut, The Netherlands, June 2005
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P577
2006-03-01T00:00:00Z