By combining metal nodes with organic linkers we can potentially synthesize millions of
possible metal–organic frameworks (MOFs). The fact that we have so many materials opens …

Due to the massive data sets available for drug candidates, modern drug discovery has
advanced to the big data era. Central to this shift is the development of artificial intelligence …

At the end of her academic career, the author summarizes the main aspects of QSAR
modeling, giving comments and suggestions according to her 23 years' experience in QSAR …

Highlights•Drug discovery has been advanced to a big data era with a large amount of
public data sources available.•Ten V features (volume, velocity, variety, veracity, validity …

This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this second part, we reflect on a selection of …

Deep eutectic solvents (DESs) are a new class of environmentally friendly solvents that have
attracted the attention of many researchers. Since DESs have several practical applications …

Quantitative structure–activity relationship modeling is one of the major computational tools
employed in medicinal chemistry. However, throughout its entire history it has drawn both …

As defined by the European Commission, a nanomaterial is a natural, an incidental, or a
manufactured material containing particles in an unbound state or as an aggregate or …

After nearly five decades “in the making”, QSAR modeling has established itself as one of
the major computational molecular modeling methodologies. As any mature research …

Molecular modelers and cheminformaticians typically analyze experimental data generated
by other scientists. Consequently, when it comes to data accuracy, cheminformaticians are …