The use and utility of computational models in drug development has significantly grown in the last decades, fostered by the availability of high throughput datasets and new data analysis strategies. These in silico approaches are demonstrating their ability to generate reliable predictions as well as new knowledge on the mode of action of drugs and the mechanisms underlying their side effects, altogether helping to reduce the costs of drug development. The aim of this review is to provide a panorama of developments in the field in the last two years.

We acknowledge support from ISCIII-FEDER (CPII16/00026), the EU H2020 Programme 2014-2020 under grant agreements no. 681002 (EU-ToxRisk) and no. 676559 (ELIXIR-EXCELERATE), and the IMI2-JU under grants agreements no. 116030 (TransQST) and no. 777365 (eTRANSAFE), resources of which are composed of financial contribution from the EU-H2020 and EFPIA companies in kind contribution. The Research Programme on Biomedical Informatics (GRIB) is a member of the Spanish National Bioinformatics Institute (INB), funded by ISCIII and FEDER. The DCEXS is a ‘Unidad de Excelencia María de Maeztu’, funded by the MINECO (ref: MDM-2014-0370).