Journal of chemical information and modeling
Dec 11, 2025
The prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties remains a central bottleneck in small-molecule discovery. We present the third-place solution from the PolarisHub Antiviral Competition, covering five ...
Phosphodiesterase 4 (PDE4) has been validated as a promising therapeutic target for idiopathic pulmonary fibrosis (IPF), a devastating interstitial lung disease lacking really effective therapeutic drugs, particularly exacerbated in the post-COVID-19...
Journal of chemical information and modeling
Jul 8, 2024
In drug candidate design, clearance is one of the most crucial pharmacokinetic parameters to consider. Recent advancements in machine learning techniques coupled with the growing accumulation of drug data have paved the way for the construction of co...
Synthetic cathinones are some of the most prevalent new psychoactive substances (NPSs) globally, with alpha-pyrrolidinoisohexanophenone (α-PiHP) being particularly noted for its widespread use in the United States, Europe, and Taiwan. However, the an...
Journal of chemical information and modeling
Mar 18, 2024
Liver microsomal stability, a crucial aspect of metabolic stability, significantly impacts practical drug discovery. However, current models for predicting liver microsomal stability are based on limited molecular information from a single species. T...
Journal of chemical information and modeling
Oct 21, 2023
Cytochrome P450 (CYP) is a family of enzymes that are responsible for about 75% of all metabolic reactions. Among them, CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4 participate in the metabolism of most drugs and mediate many adverse drug reactions. T...
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 stability can be performed by an in vitro assay, but it requires quite a fe...
PURPOSE: N-tert-Butoxycarbonylmethamphetamine (BocMA), a masked derivative of methamphetamine (MA), converts into MA under acidic condition and potentially acts as a precursor to MA following ingestion. To investigate the metabolism and excretion of ...
Cytochrome P450 2D6 (CYP2D6) is a highly polymorphic gene whose protein product metabolizes more than 20% of clinically used drugs. Genetic variations in CYP2D6 are responsible for interindividual heterogeneity in drug response that can lead to drug ...
The in vitro-in vivo extrapolation (IVIVE) approach for predicting total plasma clearance (CL) has been widely used to rank order compounds early in discovery. More recently, a computational machine learning approach utilizing physicochemical descrip...
Join thousands of healthcare professionals staying informed about the latest AI breakthroughs in medicine. Get curated insights delivered to your inbox.