Summary Currently, more than 1,200 agrochemicals are listed and many of these are
regularly used by farmers to generate the food supply to support the expanding global …

In recent years, pharmaceutical active compounds (PhACs) have attained global
prevalence. The behavior of PhACs in agricultural soils is complex and depends on several …

Heterobifunctional PROTAC degraders are gaining attention as a differentiated therapeutic
modality with the potential for oral dosing in the clinic. Belonging to the beyond Rule of Five …

Chemical toxicity evaluations for drugs, consumer products, and environmental chemicals
have a critical impact on human health. Traditional animal models to evaluate chemical …

To be effective as a drug, a potent molecule must reach its target in the body in sufficient
concentration, and stay there in a bioactive form long enough for the expected biologic …

Background The in silico fragmenter MetFrag, launched in 2010, was one of the first
approaches combining compound database searching and fragmentation prediction for …

Fragrance materials are widely used in cosmetics and other consumer products. The
Research Institute for Fragrance Materials (RIFM) evaluates the safety of these ingredients …

Peptides and proteins are not orally bioavailable in mammals, although a few peptides are
intestinally absorbed in small amounts. Polypeptides are generally too large and polar to …

The n-octanol/water partition coefficient (log P o/w) is a key physicochemical parameter for
drug discovery, design, and development. Here, we present a physics-based approach that …

The judicious application of ligand or binding efficiency metrics, which quantify the
molecular properties required to obtain binding affinity for a drug target, is gaining traction in …