Evaluation of free online ADMET tools for academic or small biotech environments
J Dulsat, B López-Nieto, R Estrada-Tejedor, JI Borrell - Molecules, 2023 - mdpi.com
For a new molecular entity (NME) to become a drug, it is not only essential to have the right
biological activity also be safe and efficient, but it is also required to have a favorable …
biological activity also be safe and efficient, but it is also required to have a favorable …
Cytochrome P450‐mediated herbicide metabolism in plants: current understanding and prospects
Cytochrome P450s (P450s) have been at the center of herbicide metabolism research as a
result of their ability to endow selectivity in crops and resistance in weeds. In the last 20 …
result of their ability to endow selectivity in crops and resistance in weeds. In the last 20 …
The VEGA suite of programs: An versatile platform for cheminformatics and drug design projects
The purpose of the article is to offer an overview of the latest release of the VEGA suite of
programs. This software has been constantly developed and freely released during the last …
programs. This software has been constantly developed and freely released during the last …
Recent advances in the prediction of pharmacokinetics properties in drug design studies: a review
This review presents the main aspects related to pharmacokinetic properties, which are
essential for the efficacy and safety of drugs. This topic is very important because the …
essential for the efficacy and safety of drugs. This topic is very important because the …
Cheminformatics in natural product‐based drug discovery
This review seeks to provide a timely survey of the scope and limitations of cheminformatics
methods in natural product‐based drug discovery. Following an overview of data resources …
methods in natural product‐based drug discovery. Following an overview of data resources …
GLORYx: prediction of the metabolites resulting from phase 1 and phase 2 biotransformations of xenobiotics
Predicting the structures of metabolites formed in humans can provide advantageous
insights for the development of drugs and other compounds. Here we present GLORYx …
insights for the development of drugs and other compounds. Here we present GLORYx …
Artificial intelligence in drug metabolism and excretion prediction: recent advances, challenges, and future perspectives
Drug metabolism and excretion play crucial roles in determining the efficacy and safety of
drug candidates, and predicting these processes is an essential part of drug discovery and …
drug candidates, and predicting these processes is an essential part of drug discovery and …
In vitro metabolism of the emerging contaminant 6PPD-quinone in human and rat liver microsomes: Kinetics, pathways, and mechanism
YY Zhang, JW Huang, YH Liu, JN Zhang, Z Huang… - Environmental …, 2024 - Elsevier
Abstract N-(1, 3-dimethylbutyl)-N′-phenyl-p-phenylenediamine-quinone (6PPD-Q) is an
ozonation product of the rubber antioxidant N-(1, 3-dimethylbutyl)-N′-phenyl-p …
ozonation product of the rubber antioxidant N-(1, 3-dimethylbutyl)-N′-phenyl-p …
Novel, selective acrylamide linked quinazolines for the treatment of double mutant EGFR-L858R/T790M Non-Small-Cell lung cancer (NSCLC)
T790M mutation is the most common mechanism of acquired resistance to first-generation
epidermal growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs). To overcome this …
epidermal growth factor receptor tyrosine kinase inhibitors (EGFR-TKIs). To overcome this …
Design, synthesis, and biological evaluation of heterocyclic-fused pyrimidine chemotypes guided by X-ray crystal structure with potential antitumor and anti-multidrug …
L Tan, C Wu, J Zhang, Q Yu, X Wang… - Journal of Medicinal …, 2023 - ACS Publications
Herein, a series of quinazoline and heterocyclic fused pyrimidine analogues were designed
and synthesized based on the X-ray co-crystal structure of lead compound 3a, showing …
and synthesized based on the X-ray co-crystal structure of lead compound 3a, showing …