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The cover picture shows the two conformers of a molecule used to probe throughspace indirect spinΒ±spin coupling in CH/p interacting systems. The folded conformer, in the foreground, is characterized by the short distance between an aromatic hydrogen and the carbon atoms in a remote benzene ring (represented as balls), arranged in the typical way for the CH/p interaction. A density functional theory calculation predicts a through-space coupling constant J CH 0.30 Hz, whereas no such coupling is predicted for the extended conformer in the background. The work is described in more detail by Bagno et al. on p. 2047 ff.
CONCEPTS
To increase the quality of lead compounds for drug discovery historic compound collections as well as combinatorial discovery libraries are more often evaluated today for their β’drug-likenessβ«. Chemical-structure-based classification schemes of drugs and nondrugs are discussed. They include pharmacophore models, machine learning approaches, and statistical analyses of the topological features of drugs. I. Muegge * .
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