We describe the current version of the PASS program for prediction of biological activity
spectra of organic compounds based on analysis of structure—activity relationships (SAR) …

The assessment of human health hazards posed by chemicals traditionally relies on toxicity
studies in experimental animals. However, most chemicals currently in commerce do not …

The modulation of PPIs by low molecular weight chemical compounds, particularly by orally
bioavailable molecules, would be very valuable in numerous disease indications. However …

Many of the structures in PubChem are annotated with activities determined in high-
throughput screening (HTS) assays. Because of the nature of these assays, the activity data …

Liver microsomal stability is an important property considered for the screening of drug
candidates in the early stage of drug development. Determination of hepatic metabolic …

886In the past few years, the study of therapeutic RNA nanotechnology has expanded
tremendously to encompass a large group of interdisciplinary sciences. It is now evident that …

Severe adverse drug reactions (ADRs) are the fourth leading cause of fatality in the US with
more than 100 000 deaths per year. As up to 30% of all ADRs are believed to be caused by …

Cytochrome P450 enzymes are responsible for the metabolism of> 75% of marketed drugs,
making it essential to identify the contributions of individual cytochromes P450 to the total …

Problems with drug ADME are responsible for many clinical failures. By understanding the
ADME properties of marketed drugs and modeling how chemical structure contributes to …

Hepatic metabolic stability is a key pharmacokinetic parameter in drug discovery. Metabolic
stability is usually assessed in microsomal fractions and only the best compounds progress …