Special Collection: Computational Chemistry

Technology Review Special FocuS: compuTaTional chemiSTRy

There is immense pressure on all developers of new drugs today to efficiently and costeffectively produce compounds with efficacies better than existing therapies and with very limited adverse effects. This requires the simultaneous optimization of both the desired bioactivity and the absorption, distribution, metabolism, excretion and toxicity (ADMET) properties of a drug candidate. Of the ADM...

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

Special Section: Organometallic Chemistry

The overview describes the industrial application of homogeneous catalysts for the chemical industry. In the first part, some theoretical background is given on organometallic complexes and homogeneous catalysis followed by a description of the prerequisites and current problems for their industrial application. Selected examples of industrially useful catalysts for the manufacture of bulk and ...

Computational Organic Chemistry

Factsheet Computational Chemistry

Figure 1. Process chart of feedback-driven hit generation. A random selection of molecules from the database initiates a cycle containing an assay, a learning and prediction step, and a selection of a new subset from the database. In case of an experimental in vitro assay, the selected compounds have to be synthesised. An in silico screening process avoids the rate-limiting step of chemical syn...