Photoinduced chemical transformations have received in recent years a tremendous amount
of attention, providing a plethora of opportunities to synthetic organic chemists. However …

The application of artificial intelligence (AI) to chemistry has grown tremendously in recent
years. In this Review, we studied the growth and distribution of AI-related chemistry …

Neurological disorders significantly outnumber diseases in other therapeutic areas.
However, developing drugs for central nervous system (CNS) disorders remains the most …

The year 2021 marks the 125th anniversary of the Bayer Chemical Research Laboratory in
Wuppertal, Germany. A significant number of prominent small-molecule drugs, from Aspirin …

Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring
chemical space more widely and efficiently. Chemical space is monumentally large, but …

We investigated the effect of different training scenarios on predicting the (retro) synthesis of
chemical compounds using text-like representation of chemical reactions (SMILES) and …

Computer-aided synthesis planning (CASP) tools can propose retrosynthetic pathways and
forward reaction conditions for the synthesis of organic compounds, but the limited …

Artificial intelligence (AI) is becoming an integral part of drug discovery. It has the potential to
deliver across the drug discovery and development value chain, starting from target …

Finding synthesis routes for molecules of interest is essential in the discovery of new drugs
and materials. To find such routes, computer-assisted synthesis planning (CASP) methods …

As more data are introduced in the building of models of chemical reactivity, the mechanistic
component can be reduced until 'big data'applications are reached. These methods no …