Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms
Metabolism of xenobiotics remains a central challenge for the discovery and development of
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
drugs, cosmetics, nutritional supplements, and agrochemicals. Metabolic transformations …
Interactions between CYP3A4 and dietary polyphenols
The human cytochrome P450 enzymes (P450s) catalyze oxidative reactions of a broad
spectrum of substrates and play a critical role in the metabolism of xenobiotics, such as …
spectrum of substrates and play a critical role in the metabolism of xenobiotics, such as …
Computational prediction of cytochrome P450 inhibition and induction
H Kato - Drug metabolism and pharmacokinetics, 2020 - Elsevier
Cytochrome P450 (CYP) enzymes play an important role in the phase I metabolism of many
xenobiotics. Most drug–drug interactions (DDIs) associated with CYP are caused by either …
xenobiotics. Most drug–drug interactions (DDIs) associated with CYP are caused by either …
Understanding the determinants of selectivity in drug metabolism through modeling of dextromethorphan oxidation by cytochrome P450
Cytochrome P450 enzymes play key roles in the metabolism of the majority of drugs.
Improved models for prediction of likely metabolites will contribute to drug development. In …
Improved models for prediction of likely metabolites will contribute to drug development. In …
The challenges involved in modeling toxicity data in silico: a review
The percentage of failures in late pharmaceutical development due to toxicity has increased
dramatically over the last decade or so, resulting in increased demand for new methods to …
dramatically over the last decade or so, resulting in increased demand for new methods to …
A unified GCNN model for predicting CYP450 inhibitors by using graph convolutional neural networks with attention mechanism
M Qiu, X Liang, S Deng, Y Li, Y Ke, P Wang… - Computers in Biology and …, 2022 - Elsevier
Undesirable drug-drug interactions (DDIs) may lead to serious adverse side effects when
more than two drugs are administered to a patient simultaneously. One of the most common …
more than two drugs are administered to a patient simultaneously. One of the most common …
Quantitative structure–activity/property relationships: the ubiquitous links between cause and effect
Current literature demonstrates that almost every area of chemical and life sciences, as well
as technology utilizes quantitative structure‐activity/property relationships (QSAR/QSPR) to …
as technology utilizes quantitative structure‐activity/property relationships (QSAR/QSPR) to …
Predictive models for cytochrome P450 isozymes based on quantitative high throughput screening data
The human cytochrome P450 (CYP450) isozymes are the most important enzymes in the
body to metabolize many endogenous and exogenous substances including environmental …
body to metabolize many endogenous and exogenous substances including environmental …
Web-based quantitative structure–activity relationship resources facilitate effective drug discovery
YL Wang, JY Li, XX Shi, Z Wang, GF Hao… - Topics in Current …, 2021 - Springer
Traditional drug discovery effectively contributes to the treatment of many diseases but is
limited by high costs and long cycles. Quantitative structure–activity relationship (QSAR) …
limited by high costs and long cycles. Quantitative structure–activity relationship (QSAR) …
An update on the treatment of premature ejaculation: A systematic review
To analyse the current therapeutic options for patients with premature ejaculation (PE) and
highlight their mechanism (s) of action, effectiveness, advantages and limitations. A literature …
highlight their mechanism (s) of action, effectiveness, advantages and limitations. A literature …