In the regulatory assessment of chemicals, the use of in silico prediction methods such as (quantitative) structure-activity relationship models ([Q]SARs), is increasingly required or encouraged, in order to increase the efficiency and effectiveness of the risk assessment process, and to minimise the reliance on animal testing. The main question for the assessor concerns the usefulness of the p...

Compaction matters: SN2 substitution represents an important class of reaction for both chemical and biological systems. The ability to assess enzymatic transition state structure within this class of reaction remains a major experimental challenge. Here, we comment on and compare the relative impact of compaction along the axis of reaction to the impact of an orthogonal CH···O hydrogen bonding...

The synthesis and structure-activity relationship (SAR) studies of praziquantel derivatives with activity against adult Schistosoma japonicum are described. Several of them showed better worm killing activity than praziquantel and could serve as leads for further optimization.

Biological effects due to whole-body radio-frequency exposure may be induced by core temperature elevation. According to the international safety guidelines/standards for human protection, the whole-body averaged specific absorption rate (WBA-SAR) is used as a metric. In order to understand the relationship between WBA-SAR and core temperature elevation, a theoretical solution or a closed formu...

With appropriate geometry configurations, bistatic Synthetic Aperture Radar (SAR) can break through the limitations of monostatic SAR on forward-looking imaging. Thanks to such a capability, bistatic forward-looking SAR (BFSAR) has extensive potential applications. For the focusing problem of BFSAR, wavenumber-domain algorithm is accepted as the ideal solution. However, in practical application...

Chemical carcinogenicity has been the target of numerous attempts to create predictive models alternative to the animal ones, ranging from short-term biological assays (e.g. mutagenicity tests) to theoretical models. Among the theoretical models, the application of the science of structure-activity relationships (SAR) has earned special prominence. The qualitative approach to SAR has lead to th...

The Superposing Significant Interaction Rules (SSIR) method is described. It is a general combinatorial and symbolic procedure able to rank compounds belonging to combinatorial analogue series. The procedure generates structure-activity relationship (SAR) models and also serves as an inverse SAR tool. The method is fast and can deal with large databases. SSIR operates from statistical significa...