Introduction: Artificial intelligence (AI) has inspired computer-aided drug discovery. The
widespread adoption of machine learning, in particular deep learning, in multiple scientific …

Screening of small-molecule libraries is a productive method for identifying both chemical
probes of disease-related targets and potential starting points for drug discovery. In this …

In medicinal chemistry programs it is key to design and make compounds that are
efficacious and safe. This is a long, complex, and difficult multiparameter optimization …

Big data problems are becoming more prevalent for laboratory scientists who look to make
clinical impact. A large part of this is due to increased computing power, in parallel with new …

Highlights•High quality building blocks can have a big impact on drug discovery.•
Commercial reagents do not satisfy our design criteria or provide sufficient SAR.•Design …

Screening, high-throughput screening, and ultra-high-throughput screening are all really just
points on a spectrum that represent differing applications of the same process: the creation …

The Drugs for Neglected Diseases initiative (DNDi) has defined and implemented an early
discovery strategy over the last few years, in fitting with its virtual R&D business model. This …

The increasing volume of biomedical data in chemistry and life sciences requires the
development of new methods and approaches for their handling. Here, we briefly discuss …

Highlights•Matched Molecular Pair Analysis (MMPA) can help multiple parameter
optimisation.•Unbiased computer algorithms find design rules to accelerate drug …

Highlights•A critical assessment of 16 million commercially available compounds.•A
comparison of vendors' offerings.•How the offerings have evolved to meet modern …