Skin sensitization is increasingly becoming a significant concern in the development of drugs and cosmetics due to consumer safety and occupational health problems. methods have emerged as alternatives to traditional animal testing due to ethical a...
Artificial intelligence (AI) is rising rapidly, driven by big data, complex algorithms, and computing resources. Current research presented at the American Chemical Society Fall 2023 Meeting demonstrates AI to be a valuable predictive and supporting ...
Most drugs are mainly metabolized by cytochrome P450 (CYP450), which can lead to drug-drug interactions (DDI). Specifically, time-dependent inhibition (TDI) of CYP3A4 isoenzyme has been associated with clinically relevant DDI. To overcome potential D...
Regulatory authorities aim to organize substances into groups to facilitate prioritization within hazard and risk assessment processes. Often, such chemical groupings are not explicitly defined by structural rules or physicochemical property informat...
Despite being extremely relevant for the protection of prenatal and neonatal health, the developmental toxicity (Dev Tox) is a highly complex endpoint whose molecular rationale is still largely unknown. The lack of availability of high-quality data a...
Three-dimensional (3D) cell culture is emerging for drug design and drug screening. Skin toxicity is one of the most important assays for determining the toxicity of a compound before being used in skin application. Much work has been done to find an...
Metabolism helps in the elimination of drugs from the human body by making them more hydrophilic. Sometimes, drugs can be bioactivated to highly reactive metabolites or intermediates during metabolism. These reactive metabolites are often responsible...
The use of quantum mechanics (QM) has long been the norm to study covalent-binding phenomena in chemistry and biochemistry. The pharmaceutical industry leverages QM models explicitly in covalent drug discovery and implicitly to characterize short-ran...
Drug toxicity prediction is an important step in ensuring patient safety during drug design studies. While traditional preclinical studies have historically relied on animal models to evaluate toxicity, recent advances in deep-learning approaches hav...
The pathology of animal studies is crucial for toxicity evaluations and regulatory assessments, but the manual examination of slides by pathologists remains time-consuming and requires extensive training. One inherent challenge in this process is the...