Many contemporary applications in computer-aided drug discovery and chemoinformatics
depend on representations of molecules by descriptors that capture their structural …

Abstract Quantitative structure (reversed-phase)-retention relationships (QSRRs) derived by
means of various statistical procedures are reviewed from the viewpoint of identifying …

Absorption, distribution, metabolism, and excretion (ADME) studies are critical for drug
discovery. Conventionally, these tasks, together with other chemical property predictions …

Fifteen physicochemical descriptors of side chains of the 20 natural and of 26 non‐coded
amino acids are compiled and simple methods for their evaluation described. The relevance …

In a review of structure-property correlations in molecular design, 1 the relevance today of
what is arguably one of the earliest publications2 on QSAR was pointed out. In this paper …

This first contribution of a new series of the Handbook dealing with air pollution begins by
presenting a general introduction to the subject. This is followed by further contributions …

The efficiency of the drug discovery process can be significantly improved using design
techniques to maximize the diversity of structure databases or combinatorial libraries. Here …

The introduction of a new drug to the commercial market follows a complex and long
process that typically spans over several years and entails large monetary costs due to a …

'Permanent address: Department of Biophar-maceutics and Pharmacodynamics, Medical
Academy of Gdansk, Gen. J. Hallera 107, Gdansk, 80-416 Poland property depends as …

A substructural analysis approach is used to calculate biological activity profiles, which
contain weights that describe the differential occurrences of generic features (specifically …