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Prediction of cytochrome P450 mediated metabolism
Cytochrome P450 enzymes (CYPs) form one of the most important enzyme families involved
in the metabolism of xenobiotics. CYPs comprise many isoforms, which catalyze a wide …
in the metabolism of xenobiotics. CYPs comprise many isoforms, which catalyze a wide …
Structure‐based drug design for cytochrome P450 family 1 inhibitors
Cytochromes P450 are a class of metalloproteins which are responsible for electron transfer
in a wide spectrum of reactions including metabolic biotransformation of endogenous and …
in a wide spectrum of reactions including metabolic biotransformation of endogenous and …
Prediction of human intestinal absorption of compounds using artificial intelligence techniques
Background: Information about Pharmacokinetics of compounds is an essential component
of drug design and development. Modeling the pharmacokinetic properties require …
of drug design and development. Modeling the pharmacokinetic properties require …
Integration of bioinformatics to biodegradation
Bioinformatics and biodegradation are two primary scientific fields in applied microbiology
and biotechnology. The present review describes development of various bioinformatics …
and biotechnology. The present review describes development of various bioinformatics …
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 …
[HTML][HTML] Computer-aided estimation of biological activity profiles of drug-like compounds taking into account their metabolism in human body
DA Filimonov, AV Rudik, AV Dmitriev… - International Journal of …, 2020 - mdpi.com
Most pharmaceutical substances interact with several or even many molecular targets in the
organism, determining the complex profiles of their biological activity. Moreover, due to …
organism, determining the complex profiles of their biological activity. Moreover, due to …
In silico methods for predicting drug–drug interactions with cytochrome P-450s, transporters and beyond
Drug–drug interactions (DDIs) are associated with severe adverse effects that may lead to
the patient requiring alternative therapeutics and could ultimately lead to drug withdrawal …
the patient requiring alternative therapeutics and could ultimately lead to drug withdrawal …
Feature importance of machine learning prediction models shows structurally active part and important physicochemical features in drug design
K Sasahara, M Shibata, H Sasabe, T Suzuki… - Drug Metabolism and …, 2021 - Elsevier
The objective of this study was to obtain the indicators of physicochemical parameters and
structurally active sites to design new chemical entities with desirable pharmacokinetic …
structurally active sites to design new chemical entities with desirable pharmacokinetic …
Four major channels detected in the cytochrome P450 3A4: a step toward understanding its multispecificity
We computed the network of channels of the 3A4 isoform of the cytochrome P450 (CYP) on
the basis of 16 crystal structures extracted from the Protein Data Bank (PDB). The …
the basis of 16 crystal structures extracted from the Protein Data Bank (PDB). The …
Prediction of metabolism of drugs using artificial intelligence: how far have we reached?
Information about drug metabolism is an essential component of drug development.
Modeling the drug metabolism requires identification of the involved enzymes, rate and …
Modeling the drug metabolism requires identification of the involved enzymes, rate and …