"Our software generates drug-like compounds by mimicking chemical synthesis, and smart algorithms – often constructive machine-learning techniques from the field of artificial intelligence – select the most promising candidates."
Schneider, P. & Schneider, G. (2016) De novo design at the edge of chaos. J. Med. Chem. 59, 4077–4086.
Tight integration of computer-assisted and practical medicinal chemistry will be essential for finding next-generation drugs that are optimized for multiple pharmaceutical endpoints. This discovery process requires consequent transdisciplinary thinking.