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Hans-Jörg Roth

Publications and source records attributed to Hans-Jörg Roth.

3 recordsLinked to original sources

There is no such thing as 'diversity'!

Within the context of the increasing application of combinatorial methodology, the term 'diversity' has gained significant importance. The general understanding of this term is that diversity describes the degree of dissimilarity within a set of chemical structures. This Opinion article proposes that this understanding is superficial at best and irrelevant at worst. It is argued that relevant diversity can only be measured by the application of external criteria (such as a biological assay), which can discriminate the different structures by their different behaviour within this external context. According to this understanding, the diversity of a collection is highly dependent on the applied criteria. Therefore, a relevant diversity of chemical structures, per se, does not exist.

Combinatorial Chemistry Techniques↗

Complex molecules: do they add value?

The concept of complexity in chemistry has received much interest in the research community. Various measures to assess molecular complexity have been published, ranging from abstract complexity definitions to very specific application-oriented definitions. In this article we focus on molecular complexity in relation to biological activity. Connectivity and feature-based structural descriptors have been evaluated with reference to their potential as complexity measures. Our goal was to discuss the potential of the complexity concept to support the drug discovery process, helping to design suitable lead candidates. The studies have shown that highly active compounds, on average, are more complex than inactive compounds. However, complexity must be balanced with other molecular properties because more complex molecules have a higher probability to exhibit pharmacokinetic problems.

Combinatorial Chemistry Techniques↗

Quality control in combinatorial chemistry: determinations of amounts and comparison of the "purity" of LC-MS-purified samples by NMR, LC-UV and CLND.

The absolute purities of 20 purified samples from a combinatorial library have been determined by a new method that uses the DMSO sidebands [1J[13C-1H]] as an internal standard for quantification. The obtained absolute amounts are compared with the amounts of sample obtained by weighing, with the calculated weights obtained by chemiluminescent nitrogen detection (CLND) chromatography and with the relative purities obtained by LC-UV chromatography.

Chromatography↗