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Artificial intelligence in drug discovery: recent advances and future perspectives
Introduction: Artificial intelligence (AI) has inspired computer-aided drug discovery. The
widespread adoption of machine learning, in particular deep learning, in multiple scientific …
widespread adoption of machine learning, in particular deep learning, in multiple scientific …
In Silico Prediction of Human Clinical Pharmacokinetics with ANDROMEDA by Prosilico: Predictions for an Established Benchmarking Data Set, a Modern Small Drug …
There is an ongoing aim to replace animal and in vitro laboratory models with in silico
methods. Such replacement requires the successful validation and comparably good …
methods. Such replacement requires the successful validation and comparably good …
[HTML][HTML] Oxidative functionalization of triterpenes isolated from Euphorbia resinifera latex: Semisynthesis, ADME-Tox, molecular docking, and molecular dynamics …
Natural triterpenes isolated from Euphorbia resinifera latex, α-Euphol and α-Euphorbol,
have been subjected to structural modification using oxidative agents such as chromic …
have been subjected to structural modification using oxidative agents such as chromic …
A fully integrated assay panel for early drug metabolism and pharmacokinetics profiling
J Wernevik, F Bergström, A Novén, J Hulthe… - ASSAY and Drug …, 2020 - liebertpub.com
Evaluation and optimization of physicochemical and metabolic properties of compounds are
a crucial component of the drug development process. Continuous access to this information …
a crucial component of the drug development process. Continuous access to this information …
[HTML][HTML] The isoquinoline derivative" CYNOVID" as a prospective anti-SARS-CoV-2 agent: An expanded investigative computational study
Isoquinoline compounds holding some nucleosidic structural hallmarks are considered
possible attractive options for effectively combating the different severe acute respiratory …
possible attractive options for effectively combating the different severe acute respiratory …
Michael addition of ethyl acetoacetate on dibenzylideneacetone derivatives: Synthesis, spectroscopy, antimicrobial and in silico studies
A series of trisubstituted cyclohexenones incorporating a styryl framework were synthesized
by Michael addition reaction of ethyl acetoacetate onto dibenzylideneacetone derivatives …
by Michael addition reaction of ethyl acetoacetate onto dibenzylideneacetone derivatives …
Metabolomics profiling and hazard prediction of spinosyn-based agricultural products: A computational approach
Spinosyn-based agricultural products, employed as biopesticides, have garnered significant
interest due to their environmentally friendly nature compared to conventional organic …
interest due to their environmentally friendly nature compared to conventional organic …
Predicting human pharmacokinetics: physiologically based pharmacokinetic modeling and in silico ADME prediction in early drug discovery
Clinical trial failures caused by pharmacokinetic and bioavailability issues have significantly
diminished in recent years because of the considerable efforts and progress being made …
diminished in recent years because of the considerable efforts and progress being made …
Multi-task convolutional neural networks for predicting in vitro clearance endpoints from molecular images
Optimization of compound metabolic stability is a highly topical issue in pharmaceutical
research. Accordingly, application of predictive in silico models can potentially reduce the …
research. Accordingly, application of predictive in silico models can potentially reduce the …
In silico approach for designing novel SARS-CoV-2 inhibitors from medicinal plants
Medicinal plants belonging to Cameroon flora, could be a source for the discovery of
potential inhibitors of SARS-CoV-2. These two proteins play a pivotal role in mediating viral …
potential inhibitors of SARS-CoV-2. These two proteins play a pivotal role in mediating viral …