Motivation: Allergenicity, like antigenicity and immunogenicity, is a property encoded linearly
and non-linearly, and therefore the alignment-based approaches are not able to identify …

Allergy is an overreaction by the immune system to a previously encountered, ordinarily
harmless substance—typically proteins—resulting in skin rash, swelling of mucous membranes, …

Large chemical databases, combinatorial libraries, and data warehouses are indispensable
tools in modern chemical research (see Chapter 6). Therefore, the search for structural …

Two artificial neural network (ANN)‐based algorithms for allergenicity prediction were
developed and tested. The first algorithm consists of three steps. Initially, the protein sequences …

Structure-elucidation systems are designed to produce one or several plausible answeres
from a limited amount of structural information. This involves the generation of dif-ferent …

The origin of isomorphism in the case of structure generation is examined. It is shown that
isomorphism is a consequence of the vertex, hence of bond equivalence. If two equivalent …

Computer-aided structure elucidation (CASE) has been developed over a period of 30 years.
Several major projects that were initiated and carried out during this time consist, in the …

An approach for the automatic assignment of 13 C spectra, based on the chemical shift/charge
density relationship, is suggested. All permutations of spectral signals are computer‐…

A novel scheme for computer-aided recognition of chemical structures based on the 13 C-NMR
chemical shift/charge density linear relationship is described. The spectral signals are …

A new type of topological index is proposed. Its definition is based on the concept of atomic
charge distributions in organic molecules. Introduction of electronic in addition to purely …