Highlights•Online resources facilitate in silico drug-likeness study.•Databases gathering
high quality and up to date data are essential for drug-likeness evaluation.•Web servers for …

The tailorable and often unique properties of ionic liquids (ILs) drive their implementation
into a broad variety of seminal technologies. The modular design of ILs allows in this context …

Phytochemicals of medicinal plants encompass a diverse chemical space for drug
discovery. India is rich with a flora of indigenous medicinal plants that have been used for …

Highlights•Evolution of Bayer's in silico ADMET platform, modelling pharmacokinetic and
physicochemical endpoints.•Application of machine learning, deep learning and artificial …

The application of guidelines linked to the concept of drug-likeness, such as the'rule of five',
has gained wide acceptance as an approach to reduce attrition in drug discovery and …

Accurate prediction of the in vivo biopharmaceutical performance of oral drug formulations is
critical to efficient drug development. Traditionally, in vitro evaluation of oral drug …

Drug attrition late in preclinical or clinical development is a serious economic problem in the
field of drug discovery. These problems can be linked, in part, to the quality of the compound …

There is growing interest in the pharmaceutical and medical applications of 20-
hydroxyecdysone (20E), a polyhydroxylated steroid which naturally occurs in low but very …

Preformulation measurements are used to estimate the fraction absorbed in vivo for orally
administered compounds and thereby allow an early evaluation of the need for enabling …

One aspirational goal of computational chemistry is to predict potent and drug-like binders
for any protein, such that only those that bind are synthesized. In this Roadmap, we describe …