β Scribed by Martin Reitz; Alexander von Homeyer; Johann Gasteiger
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A formalism is presented for quantifying the similarity between any two molecules. The chemical descriptor used for comparison is the molecular electrostatic potential at the van der Waals surface. Thus, both the spatial properties of a molecule and its chemical features are captured in this approac
## Abstract Fingerprints are bit string representations of molecular structure and properties and are among the most widely used computational tools for similarity searching and database screening. Various fingerprint designs are available and their search performance is in general strongly depende
The description of catalysis in terms of binding of a catalyst to the transition state propoposed by Kurz is applied to tautomerization of the a-heterocyclic ketones phenacylpyridine, phenacylpyrazine, phenacylphenanthroline and phenylacetylpyridine catalysed by protons and zinc ions. Binding consta