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Consensus rank orderings of molecular fingerprints illustrate the ‘most genuine’ similarities between marketed drugs and small endogenous human metabolites, but highlight exogenous natural products as the most important ‘natural’ drug transporter substrates

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Carrier-Mediated Transport of Nicotine Across the Inner Blood–Retinal Barrier: Involvement of a Novel Organic Cation Transporter Driven by an Outward H+ Gradient
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Flavone potently stimulates an apical transporter for flavonoids in human intestinal C aco‐2 cells
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Similarity searching
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Predicting the Performance of Fingerprint Similarity Searching
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Data Analysis, Machine Learning and Applications
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KNIME: The Konstanz Information Miner
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Biodiversity, chemical diversity and drug discovery
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Cheminformatics analysis of natural products: Lessons from nature inspiring the design of new drugs
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Vectorial transport of the plant alkaloid berberine by double-transfected cells expressing the human organic cation transporter 1 (OCT1, SLC22A1) and the efflux pump MDR1 P-glycoprotein (ABCB1)
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SLC19: the folate/thiamine transporter family
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Evidence for a putative flavonoid translocator similar to mammalian bilitranslocase in grape berries (Vitis vinifera L.) during ripening
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Comparative genomics and functional analysis of the NiaP family uncover nicotinate transporters from bacteria, plants, and mammals
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Feature-map vectors: a new class of informative descriptors for computational drug discovery
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Visualisation of the chemical space of fragments, lead-like and drug-like molecules in PubChem
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Comparing the chemical spaces of metabolites and available chemicals: models of metabolite-likeness
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Transporter-Mediated Disposition of Opioids: Implications for Clinical Drug Interactions
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The application status of Chinese herbal medicine in military health service in China
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Pyrroloquinoline-quinone and its versatile roles in biological processes
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The antioxidant action of ergothioneine
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Pharmacognosy: The oldest modern science
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Bioavailability of Flavonoids
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New Insights into the Transport Mechanisms in Plant Vacuoles
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Biology of the Major Facilitative Folate Transporters SLC19A1 and SLC46A1
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Discovery and Development of Lead Compounds from Natural Sources Using Computational Approaches
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Bioavailability of Flavonoids: The Role of Cell Membrane Transporters
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Polyphenols in Human Health and Disease
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Evidence-Based Validation of Herbal Medicine
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Molecular inflation, attrition and the rule of five
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Ergothioneine; antioxidant potential, physiological function and role in disease
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Redox control in actinobacteria
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Structure–affinity relationship in the interactions of human organic anion transporter 1 with caffeine, theophylline, theobromine and their metabolites
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Pyrroloquinoline quinone preserves mitochondrial function and prevents oxidative injury in adult rat cardiac myocytes
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Ergothioneine, an adaptive antioxidant for the protection of injured tissues? A hypothesis
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Human organic anion transporter hOAT3 is a potent transporter of cephalosporin antibiotics, in comparison with hOAT1
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Properties of flavonoids influencing the binding to bilitranslocase investigated by neural network modelling
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Morphine is a substrate of the organic cation transporter OCT1 and polymorphisms in OCT1 gene affect morphine pharmacokinetics after codeine administration
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Softening the Rule of Five—where to draw the line?
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Pyrroloquinoline quinone (PQQ) has potential to ameliorate streptozotocin-induced diabetes mellitus and oxidative stress in mice: A histopathological and biochemical study
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A Call for Systematic Research on Solute Carriers
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Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates
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Accurate Prediction of Ligand Affinities for a Proton-Dependent Oligopeptide Transporter
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Organic cation transporter Octn1-mediated uptake of food-derived antioxidant ergothioneine into infiltrating macrophages during intestinal inflammation in mice
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Functional expression of nicotine influx transporter in A549 human alveolar epithelial cells
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A Sorcerer's apprentice and The Rule of Five: from rule-of-thumb to commandment and beyond
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‘Metabolite-likeness’ as a criterion in the design and selection of pharmaceutical drug libraries
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Pharmaceutical drug transport: the issues and the implications that it is essentially carrier-mediated only
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The promiscuous binding of pharmaceutical drugs and their transporter-mediated uptake into cells: what we (need to) know and how we can do so
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Metabolomics and systems pharmacology: why and how to model the human metabolic network for drug discovery
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Activity cliffs in drug discovery: Dr Jekyll or Mr Hyde?
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Pyrroloquinoline quinone enhances the resistance to oxidative stress and extends lifespan upon DAF-16 and SKN-1 activities in C. elegans
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ABC transporters involved in the transport of plant secondary metabolites
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Genomics of plant ABC transporters: The alphabet of photosynthetic life forms or just holes in membranes?
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Hepatic uptake of grape anthocyanins and the role of bilitranslocase
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Ergothioneine rescues PC12 cells from β-amyloid-induced apoptotic death
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Ergothioneine oxidation in the protection against high-glucose induced endothelial senescence: Involvement of SIRT1 and SIRT6
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Identification and characterization of 5′-flanking region of the human riboflavin transporter 1 gene (SLC52A1)
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The truth about antibiotics
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Botanical drugs in Ayurveda and Traditional Chinese Medicine
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The Ayurvedic Pharmacopoeia of India, development and perspectives
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Dietary pyrroloquinoline quinone (PQQ) alters indicators of inflammation and mitochondrial-related metabolism in human subjects
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Medicinal plants: Traditions of yesterday and drugs of tomorrow
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Folate and thiamine transporters mediated by facilitative carriers (SLC19A1-3 and SLC46A1) and folate receptors
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Novel riboflavin transporter family RFVT/SLC52: Identification, nomenclature, functional characterization and genetic diseases of RFVT/SLC52
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Radiotracers for cardiac sympathetic innervation: Transport kinetics and binding affinities for the human norepinephrine transporter
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The transporter-mediated cellular uptake of pharmaceutical drugs is based on their metabolite-likeness and not on their bulk biophysical properties: Towards a systems pharmacology
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What would be the observable consequences if phospholipid bilayer diffusion of drugs into cells is negligible?
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Fitting Transporter Activities to Cellular Drug Concentrations and Fluxes: Why the Bumblebee Can Fly
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Pyrroloquinoline quinone-conferred neuroprotection in rotenone models of Parkinson’s disease
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The ergothioneine transporter controls and indicates ergothioneine activity — A review
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Effect of ergothioneine on acute lung injury and inflammation in cytokine insufflated rats
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The bioavailability of ergothioneine from mushrooms (Agaricus bisporus) and the acute effects on antioxidant capacity and biomarkers of inflammation
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The interaction of anthocyanins with bilitranslocase
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Interaction of human and rat organic anion transporter 2 with various cephalosporin antibiotics
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The Interaction and Transport of β-Lactam Antibiotics with the Cloned Rat Renal Organic Anion Transporter 1
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Intermediary Metabolism and Antibiotic Synthesis
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Pheromones, social behaviour and the functions of secondary metabolism in bacteria
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Protection Against Oxidative Damage and Cell Death by the Natural Antioxidant Ergothioneine
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Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits
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The Neutral Theory of Molecular Evolution
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Haem and folate transport by proton-coupled folate transporter/haem carrier protein 1 (SLC46A1)
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ZINC 15 – Ligand Discovery for Everyone
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Natural Products as Sources of New Drugs from 1981 to 2014
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Evolution of enzyme function and the development of catalytic efficiency
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Is There a Difference between Leads and Drugs? A Historical Perspective
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Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion
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Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
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Comparative QSAR- and Fragments Distribution Analysis of Drugs, Druglikes, Metabolic Substances, and Antimicrobial Compounds
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When is Chemical Similarity Significant? The Statistical Distribution of Chemical Similarity Scores and Its Extreme Values
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Rationalizing Three-Dimensional Activity Landscapes and the Influence of Molecular Representations on Landscape Topology and the Formation of Activity Cliffs
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Build-Up Algorithm for Atomic Correspondence between Chemical Structures
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Introduction of the Conditional Correlated Bernoulli Model of Similarity Value Distributions and its Application to the Prospective Prediction of Fingerprint Search Performance
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ZINC: A Free Tool to Discover Chemistry for Biology
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BioSM: Metabolomics Tool for Identifying Endogenous Mammalian Biochemical Structures in Chemical Structure Space
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Combination of Similarity Rankings Using Data Fusion
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Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic Medicines
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Maximum Common Substructure-Based Data Fusion in Similarity Searching
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Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
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Chemical Similarity Searching
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Do Structurally Similar Molecules Have Similar Biological Activity?
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Activity Landscape Representations for Structure−Activity Relationship Analysis
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Natural Products As Sources of New Drugs over the 30 Years from 1981 to 2010
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Combination of molecular similarity measures using data fusion
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Random Forests
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Similarity and Dissimilarity: A Medicinal Chemist's View
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A family of mammalian Na+-dependent L-ascorbic acid transporters
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A novel coenzyme from bacterial primary alcohol dehydrogenases
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The unusual amino acid L-ergothioneine is a physiologic cytoprotectant
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The evolutionary origin of complex features
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Lessons from natural molecules
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Tempo and mode of genome evolution in a 50,000-generation experiment
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A community-driven global reconstruction of human metabolism
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The solute carrier SLC35F2 enables YM155-mediated DNA damage toxicity
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Revisiting the ancient concept of botanical therapeutics
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Implications of endogenous roles of transporters for drug discovery: hitchhiking and metabolite-likeness
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Carrier-mediated cellular uptake of pharmaceutical drugs: an exception or the rule?
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Membrane transporters in drug development
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What do drug transporters really do?
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The re-emergence of natural products for drug discovery in the genomics era
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Ergothioneine Biosynthesis and Functionality in the Opportunistic Fungal Pathogen, Aspergillus fumigatus
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Chapter 13. Natural Product Scaffolds of Value in Medicinal Chemistry
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Natural products ? a simple model to explain chemical diversity
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Natural products: sources and databases
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Synthetic biology for the directed evolution of protein biocatalysts: navigating sequence space intelligently
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Structural and mechanistic diversity of multidrug transporters
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Isolation and characterization of a digoxin transporter and its rat homologue expressed in the kidney
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Discovery of the ergothioneine transporter
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Gene-culture coevolution in the age of genomics
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Estimating the timing of early eukaryotic diversification with multigene molecular clocks
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OCT1 is a high-capacity thiamine transporter that regulates hepatic steatosis and is a target of metformin
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An Organic Anion Transporter 1 (OAT1)-centered Metabolic Network
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Recent progress in studies on the health benefits of pyrroloquinoline quinone
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A mushroom-derived amino acid, ergothioneine, is a potential inhibitor of inflammation-related DNA halogenation
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Genetic Signatures of Strong Recent Positive Selection at the Lactase Gene
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Pyrroloquinoline Quinone (PQQ) and Quinoprotein Enzymes
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Administration of Pure Ergothioneine to Healthy Human Subjects: Uptake, Metabolism, and Effects on Biomarkers of Oxidative Damage and Inflammation
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Free-thiamine is a potential biomarker of thiamine transporter-2 deficiency: a treatable cause of Leigh syndrome
inferredcites →https://doi.org/10.1093/cvr/cvp290openalex-snapshot
Expression of bilitranslocase in the vascular endothelium and its function as a flavonoid transporter
inferredcites →https://doi.org/10.1093/ijnp/pyu001openalex-snapshot
Carrier-Mediated Cocaine Transport at the Blood-Brain Barrier as a Putative Mechanism in Addiction Liability
inferredcites →https://doi.org/10.1093/jb/mvr095openalex-snapshot
Riboflavin transporter is finally identified
inferredcites →https://doi.org/10.1093/jn/130.4.719openalex-snapshot
Physiological Importance of Quinoenzymes and the O-Quinone Family of Cofactors
inferredcites →https://doi.org/10.1093/nar/gkn899openalex-snapshot
Array-based evolution of DNA aptamers allows modelling of an explicit sequence-fitness landscape
inferredcites →https://doi.org/10.1093/nar/gkv1103openalex-snapshot
The Transporter Classification Database (TCDB): recent advances
inferredcites →https://doi.org/10.1093/pan/mpl013openalex-snapshot
Matching as Nonparametric Preprocessing for Reducing Model Dependence in Parametric Causal Inference
inferredcites →https://doi.org/10.1096/fj.201600906ropenalex-snapshot
Early PQQ supplementation has persistent long‐term protective effects on developmental programming of hepatic lipotoxicity and inflammation in obese mice
inferredcites →https://doi.org/10.1098/rspb.2007.1673openalex-snapshot
Revealing the paradox of drug reward in human evolution
inferredcites →https://doi.org/10.1098/rstb.2006.1843openalex-snapshot
Eukaryotic organisms in Proterozoic oceans
inferredcites →https://doi.org/10.1098/rstb.2010.0268openalex-snapshot
Evolution of lactase persistence: an example of human niche construction
inferredcites →https://doi.org/10.1101/cshperspect.a016121openalex-snapshot
Paleobiological Perspectives on Early Eukaryotic Evolution
inferredcites →https://doi.org/10.1111/cbdd.12011openalex-snapshot
Molecular Scaffold Analysis of Natural Products Databases in the Public Domain
inferredcites →https://doi.org/10.1111/febs.12268openalex-snapshot
Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it
inferredcites →https://doi.org/10.1111/j.1476-5381.2011.01350.xopenalex-snapshot
The SLC23 family of ascorbate transporters: ensuring that you get and keep your daily dose of vitamin C
inferredcites →https://doi.org/10.1111/j.1476-5381.2012.01975.xopenalex-snapshot
The solute carrier 6 family of transporters
inferredcites →https://doi.org/10.1111/j.1745-7254.2008.00850.xopenalex-snapshot
Transport and metabolism of flavonoids from Chinese herbal remedy Xiaochaihu-tang across human intestinal Caco-2 cell monolayers1
inferredcites →https://doi.org/10.1111/jnc.13092openalex-snapshot
Major involvement of Na + ‐dependent multivitamin transporter (SLC5A6/SMVT) in uptake of biotin and pantothenic acid by human brain capillary endothelial cells
inferredcites →https://doi.org/10.1111/jphp.12006openalex-snapshot
Transport of the areca nut alkaloid arecaidine by the human proton-coupled amino acid transporter 1 (hPAT1)
inferredcites →https://doi.org/10.1113/jphysiol.2006.107904openalex-snapshot
Molecular interactions between dipeptides, drugs and the human intestinal H+–oligopeptide cotransporter hPEPT1
inferredcites →https://doi.org/10.1124/dmd.104.003301openalex-snapshot
POSSIBLE INVOLVEMENT OF ORGANIC ANION TRANSPORTER 2 ON THE INTERACTION OF THEOPHYLLINE WITH ERYTHROMYCIN IN THE HUMAN LIVER
inferredcites →https://doi.org/10.1124/dmd.105.006791openalex-snapshot
INTERACTIONS OF AMOXICILLIN AND CEFACLOR WITH HUMAN RENAL ORGANIC ANION AND PEPTIDE TRANSPORTERS
inferredcites →https://doi.org/10.1124/dmd.113.055723openalex-snapshot
The Major Facilitative Folate Transporters Solute Carrier 19A1 and Solute Carrier 46A1: Biology and Role in Antifolate Chemotherapy of Cancer
inferredcites →https://doi.org/10.1124/dmd.114.061002openalex-snapshot
Involvement of the H+/Organic Cation Antiporter in Nicotine Transport in Rat Liver
inferredcites →https://doi.org/10.1124/jpet.102.034629openalex-snapshot
Transport Mechanisms of Nicotine across the Human Intestinal Epithelial Cell Line Caco-2
inferredcites →https://doi.org/10.1126/science.1155725openalex-snapshot
Evolution of Mammals and Their Gut Microbes
inferredcites →https://doi.org/10.1126/science.1168243openalex-snapshot
Drug Discovery and Natural Products: End of an Era or an Endless Frontier?
inferredcites →https://doi.org/10.1126/science.1198719openalex-snapshot
Diet Drives Convergence in Gut Microbiome Functions Across Mammalian Phylogeny and Within Humans
inferredcites →https://doi.org/10.1126/science.2549636openalex-snapshot
Nutritional Importance of Pyrroloquinoline Quinone
inferredcites →https://doi.org/10.1126/science.aag0776openalex-snapshot
Detection of human adaptation during the past 2000 years
inferredcites →https://doi.org/10.1126/science.aag2737openalex-snapshot
Eocene lantern fruits from Gondwanan Patagonia and the early origins of Solanaceae
inferredcites →https://doi.org/10.1146/annurev-micro-090110-102830openalex-snapshot
The Human Gut Microbiome: Ecology and Recent Evolutionary Changes
inferredcites →https://doi.org/10.1146/annurev.anthro.28.1.27openalex-snapshot
The Chemical Ecology of Human Ingestive Behaviors
inferredcites →https://doi.org/10.1152/ajpcell.00342.2014openalex-snapshot
Identification and characterization of the minimal 5′-regulatory region of the human riboflavin transporter-3 (SLC52A3) in intestinal epithelial cells
inferredcites →https://doi.org/10.1152/ajprenal.00319.2007openalex-snapshot
Organic anion transporter 3 (Oat3/Slc22a8) knockout mice exhibit altered clearance and distribution of penicillin G
inferredcites →https://doi.org/10.1177/0165551512470042openalex-snapshot
Comparison of chemical similarity measures using different numbers of query structures
inferredcites →https://doi.org/10.1177/153537020322800205openalex-snapshot
Pyrroloquinoline Quinone Improves Growth and Reproductive Performance in Mice Fed Chemically Defined Diets
inferredcites →https://doi.org/10.1186/1471-2105-10-s15-s10openalex-snapshot
Physicochemical property space distribution among human metabolites, drugs and toxins
inferredcites →https://doi.org/10.1186/1758-2946-5-26openalex-snapshot
Open-source platform to benchmark fingerprints for ligand-based virtual screening
inferredcites →https://doi.org/10.1186/s13321-016-0148-0openalex-snapshot
Comparing structural fingerprints using a literature-based similarity benchmark
inferredcites →https://doi.org/10.1186/s13321-017-0198-yopenalex-snapshot
Analysis of drug–endogenous human metabolite similarities in terms of their maximum common substructures
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What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1021/acssuschemeng.7b03394openalex-snapshot
Channel Interactions and Robust Inference for Ratiometric β-Lactamase Assay Data: A Tox21 Library Analysis
inferred← citeshttps://doi.org/10.1039/d4np00066hopenalex-snapshot
Privileged natural product compound classes for anti-inflammatory drug development
inferred← citeshttps://doi.org/10.1101/155697openalex-snapshot
Novel 'Housekeeping' Genes and an Unusually Heterogeneous Distribution of Transporter Expression Profiles in Human Tissues and Cell Lines, Assessed Using the Gini Coefficient
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