Drug toxicity evaluation is an essential process of drug development as it is reportedly
responsible for the attrition of approximately 30% of drug candidates. The rapid increase in …

Quantitative structure–activity relationship (QSAR) models are tools for linking chemical
activities with molecular structures and compositions. Due to the concern about the …

Molecular similarity is an elusive but core “unsupervised” cheminformatics concept, yet
different “fingerprint” encodings of molecular structures return very different similarity values …

Solvents are indispensable components of chemical processes, and the application of
ecofriendly, safe, and efficient solvents is vital for building green chemical processes …

Background: Discovery and development of a new drug is a long lasting and expensive
journey that takes around 20 years from starting idea to approval and marketing of new …

The objective of this work was to develop a QSBR model for the prioritization of organic
pollutants based on biodegradation rates from a database containing globally harmonized …

The review describes online resources used for drug discovery and design. Internet
resources can be classified into two classes. The first class of resources accumulates …

High rates of drug failure cases are a challenge for the pharmaceutical industry to improve
preclinical testing. For the ADMET prediction, selection of suitable experimental data and its …

Nitroaromatic compounds (NACs) are one class of typical refractory biodegradable organic
pollutants detected in various environmental media. The reductive transformation of NACs …

For decades it has been known that the olfactory sensory epithelium can act like a
chromatograph, separating odorants based on their air–mucus sorptive properties. It has …