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Norhayati Norhayati, Andika Andika, Aris Purwanto

Ahmed Mohsen Kamal El‐sagheir, Fatma AlZahraa A. A. Mohamed, Mohamed Fared Shawky Mohamed

Haley L Moyer, Leoncio Vergara, Clifford Stephan, Courtney Sakolish, Lucie C Ford, Han-Hsuan D Tsai, Hsing-Chieh Lin, Weihsueh A Chiu, Remi Villenave, Philip Hewitt, Stephen S Ferguson, Ivan Rusyn

Mohamed Fared Shawky Mohamed, Ahmed M. Kamal El-sagheir, Makboul A. Makboul, Ahmed A. Attia, Lourin G. Malak

Michael D. Collins, William J. Scott

João T. S. Coimbra, Antoine Gissler, Emiel Nitor, Kiana Rostamipour, Ana V. Cunha, Maria J. Ramos, Pedro A. Fernandes

Kamila Szostak‐Paluch, Dominik Drabik, Natalia Jędruchniewicz, Mariola Dwornikowska‐Dąbrowska

Luana de Fátima Alves, J. Bernadette Moore, Douglas B. Kell

Armin Ariaei, Fatemeh Ramezani

Nyi Mekar Saptarini, Faruk Jayanto Kelutur, Mary Jho-Anne Tolentino Corpuz

Yuelin Li, Zonghu Wang, Yuru Li, Jiewen Du, Xiangrui Gao, Yuanpeng Li, Lipeng Lai

Norhayati Norhayati, Juni Ekowati, Nuzul W. Diyah, Bimo A. Tejo, Samar Ahmed

Praveen Kumar, Santhosha Sangapurada Mahantheshappa, Sakthivel Balasubramaniyan, Nayak Devappa Satyanarayan, Rajeshwara Achur

Mirko Koziolek, Patrick Augustijns, Constantin Berger, Rodrigo Cristofoletti, David Dahlgren, Janneke Keemink, Pär Matsson, Fiona McCartney, Marco Metzger, Mario Mezler, Janis Niessen, James E. Polli, Maria Vertzoni, Werner Weitschies, Jennifer Dressman

Anne‐Margarethe Enge, Florian Kaltner, Christoph Gottschalk, Angelina Kin, Michael Kirstgen, Joachim Geyer, Anja These, Helen Hammer, Oliver Pötz, Albert Braeuning, Stefanie Hessel‐Pras

Piyusha P. Pagare, Samuel Obeng, Boshi Huang, Madison M. Marcus, Katherine L. Nicholson, Andrew E. Townsend, Matthew L. Banks, Yan Zhang

Mengchu Li, David L. Stevens, Michelle Arriaga, E. Andrew Townsend, Rolando E. Mendez, Nadejda A. Blajkevch, Dana E. Selley, Matthew L. Banks, S. Stevens Negus, William L. Dewey, Yan Zhang

Faruk Jayanto Kelutur, Nyi Mekar Saptarini, Resmi Mustarichie, Dikdik Kurnia

Dikdik Kurnia, Faruk Jayanto Kelutur, Resmi Mustarichie

Kaushik Chakravarty, Victor G. Antontsev, Maksim Khotimchenko, Nilesh Gupta, Aditya Jagarapu, Yogesh Bundey, Hypatia Hou, Neha Maharao, Jyotika Varshney

Laura K. Buckton, Marwa N. Rahimi, Shelli R. McAlpine

Aditya Divyakant Shrivastava, Douglas B. Kell

José Jiménez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider

Henry P. Diehl, Aldyn Wildey, Vivitri D. Prasasty, Teruna J. Siahaan

Steve O’Hagan, Douglas B. Kell

Yuantao Huo, Laura K. Buckton, Jack L. Bennett, Eloise C. Smith, Frances L. Byrne, Kyle L. Hoehn, Marwa N. Rahimi, Shelli R. McAlpine

Srijan Jindal, Lei Yang, Philip J. Day, Douglas B. Kell

Sayantan Pradhan, Chittaranjan Sinha

Steve O’Hagan, Douglas B. Kell

Hannah Schug, Frédéric Begnaud, Christian Debonneville, Fabienne Berthaud, Sylvia Gimeno, Kristin Schirmer

Leo L. H. Lee, Laura K. Buckton, Shelli R. McAlpine

Tapiwa E. Manyarara, Star Khoza, Admire Dube, Chiedza C. Maponga

Laura K. Buckton, Shelli R. McAlpine

Justine M. Grixti, Steve O'Hagan, Philip J. Day, Douglas B. Kell

Steve O’Hagan, Douglas B. Kell

Jari Rubbens, Danny Riethorst, Joachim Brouwers, Kris Wolfs, Erwin Adams, Jan Tack, Patrick Augustijns

Steve O'Hagan, Douglas B. Kell

Douglas B. Kell, Stephen G. Oliver

Pedro Mendes, Stephen G. Oliver, Douglas B. Kell

2025	In Silico Study of Bajakah Compounds (Spatholobus suberectus) to ProteaseSARS-CoV-2 Inhibitor Jurnal Sains dan Kesehatan Norhayati Norhayati, Andika Andika, Aris Purwanto
2025	Targeting OGG1 for Pulmonary Fibrosis: An Integrated In Silico Study with Quantum Chemical Calculations, Docking, Pharmacophore Modeling, Molecular Dynamics, and ADMET Evaluation ChemistrySelect Ahmed Mohsen Kamal El‐sagheir, Fatma AlZahraa A. A. Mohamed, Mohamed Fared Shawky Mohamed
2025	Comparative analysis of Caco-2 cells and human jejunal and duodenal enteroid-derived cells in gel- and membrane-based barrier models of intestinal permeability Toxicological Sciences Haley L Moyer, Leoncio Vergara, Clifford Stephan, Courtney Sakolish, Lucie C Ford, Han-Hsuan D Tsai, Hsing-Chieh Lin, Weihsueh A Chiu, Remi Villenave, Philip Hewitt, Stephen S Ferguson, Ivan Rusyn
2025	Unveiling the therapeutic potential of Latania verschaffeltii Lem. (Arecaceae): phytochemical profiling, antioxidant and antiproliferative activities, and computational evaluations Natural Product Research Mohamed Fared Shawky Mohamed, Ahmed M. Kamal El-sagheir, Makboul A. Makboul, Ahmed A. Attia, Lourin G. Malak
2025	Structure-Based Design and In-Silico Evaluation of Computationally Proposed Curcumin Derivatives as Potential Inhibitors of the Coronaviral PLpro Enzymes Pharmaceuticals Hakan Alici
2025	Thalidomide-induced limb malformations: an update and reevaluation Archives of Toxicology Michael D. Collins, William J. Scott
2024	Venomous Peptides: Molecular Origin of the Toxicity of Snake Venom PLA2-like Peptides JACS Au João T. S. Coimbra, Antoine Gissler, Emiel Nitor, Kiana Rostamipour, Ana V. Cunha, Maria J. Ramos, Pedro A. Fernandes
2024	In vitro studies of a novel liposomal formulation for safe and efficient iron delivery European Journal of Lipid Science and Technology Kamila Szostak‐Paluch, Dominik Drabik, Natalia Jędruchniewicz, Mariola Dwornikowska‐Dąbrowska
2024	The Biology and Biochemistry of Kynurenic Acid, a Potential Nutraceutical with Multiple Biological Effects International Journal of Molecular Sciences Luana de Fátima Alves, J. Bernadette Moore, Douglas B. Kell
2024	The promising impact of Bemcentinib and Repotrectinib on sleep impairment in Alzheimer’s disease Journal of Biomolecular Structure and Dynamics Armin Ariaei, Fatemeh Ramezani
2024	Exploring the Antidiarrheal Properties of Papaya Leaf: Insights In Vivo Study in Mice‐Model and In Silico Analysis at M3 Muscarinic Acetylcholine Receptor Interaction Scientifica Nyi Mekar Saptarini, Faruk Jayanto Kelutur, Mary Jho-Anne Tolentino Corpuz
2024	A Combination of Machine Learning and PBPK Modeling Approach for Pharmacokinetics Prediction of Small Molecules in Humans Pharmaceutical Research Yuelin Li, Zonghu Wang, Yuru Li, Jiewen Du, Xiangrui Gao, Yuanpeng Li, Lipeng Lai
2023	Chemoinformatics approach to design and develop vanillin analogs as COX-1 inhibitor Journal of Public Health in Africa Norhayati Norhayati, Juni Ekowati, Nuzul W. Diyah, Bimo A. Tejo, Samar Ahmed
2023	Quinoline analogue as a potential inhibitor of SARS-CoV-2 main protease: ADMET prediction, molecular docking and dynamics simulation analysis European Journal of Chemistry Praveen Kumar, Santhosha Sangapurada Mahantheshappa, Sakthivel Balasubramaniyan, Nayak Devappa Satyanarayan, Rajeshwara Achur
2023	Challenges in Permeability Assessment for Oral Drug Product Development Pharmaceutics Mirko Koziolek, Patrick Augustijns, Constantin Berger, Rodrigo Cristofoletti, David Dahlgren, Janneke Keemink, Pär Matsson, Fiona McCartney, Marco Metzger, Mario Mezler, Janis Niessen, James E. Polli, Maria Vertzoni, Werner Weitschies, Jennifer Dressman
2022	Organic Cation Transporter I and Na+/taurocholate Co‐Transporting Polypeptide are Involved in Retrorsine‐ and Senecionine‐Induced Hepatotoxicity in HepaRG cells Molecular Nutrition & Food Research Anne‐Margarethe Enge, Florian Kaltner, Christoph Gottschalk, Angelina Kin, Michael Kirstgen, Joachim Geyer, Anja These, Helen Hammer, Oliver Pötz, Albert Braeuning, Stefanie Hessel‐Pras
2022	Preclinical Characterization and Development on NAQ as a Mu Opioid Receptor Partial Agonist for Opioid Use Disorder Treatment ACS Pharmacology & Translational Science Piyusha P. Pagare, Samuel Obeng, Boshi Huang, Madison M. Marcus, Katherine L. Nicholson, Andrew E. Townsend, Matthew L. Banks, Yan Zhang
2022	Characterization of a Potential KOR/DOR Dual Agonist with No Apparent Abuse Liability via a Complementary Structure–Activity Relationship Study on Nalfurafine Analogues ACS Chemical Neuroscience Mengchu Li, David L. Stevens, Michelle Arriaga, E. Andrew Townsend, Rolando E. Mendez, Nadejda A. Blajkevch, Dana E. Selley, Matthew L. Banks, S. Stevens Negus, William L. Dewey, Yan Zhang
2022	Molecular Docking of the Terpenes in Gorgonian Corals to COX-2 and iNOS Enzymes as Anti-Inflammatory Letters in Drug Design & Discovery Faruk Jayanto Kelutur, Nyi Mekar Saptarini, Resmi Mustarichie, Dikdik Kurnia
2021	Potential anti-alopecia constituents from Theobroma cacao Journal of Advanced Pharmaceutical Technology & Research Dikdik Kurnia, Faruk Jayanto Kelutur, Resmi Mustarichie
2021	Accelerated Repurposing and Drug Development of Pulmonary Hypertension Therapies for COVID-19 Treatment Using an AI-Integrated Biosimulation Platform Molecules Kaushik Chakravarty, Victor G. Antontsev, Maksim Khotimchenko, Nilesh Gupta, Aditya Jagarapu, Yogesh Bundey, Hypatia Hou, Neha Maharao, Jyotika Varshney
2021	Cyclic Peptides as Drugs for Intracellular Targets: The Next Frontier in Peptide Therapeutic Development Chemistry – A European Journal Laura K. Buckton, Marwa N. Rahimi, Shelli R. McAlpine
2021	The Transporter-Mediated Cellular Uptake and Efflux of Pharmaceutical Drugs and Biotechnology Products: How and Why Phospholipid Bilayer Transport Is Negligible in Real Biomembranes Molecules Douglas B. Kell
2021	FragNet, a Contrastive Learning-Based Transformer Model for Clustering, Interpreting, Visualizing, and Navigating Chemical Space Molecules Aditya Divyakant Shrivastava, Douglas B. Kell
2021	Coloring Molecules with Explainable Artificial Intelligence for Preclinical Relevance Assessment Journal of Chemical Information and Modeling José Jiménez-Luna, Miha Skalic, Nils Weskamp, Gisbert Schneider
2020	Nanotechnology for Oral Drug Delivery Henry P. Diehl, Aldyn Wildey, Vivitri D. Prasasty, Teruna J. Siahaan
2020	Structural Similarities between Some Common Fluorophores Used in Biology, Marketed Drugs, Endogenous Metabolites, and Natural Products Marine Drugs Steve O’Hagan, Douglas B. Kell
2019	Delivering bioactive cyclic peptides that target Hsp90 as prodrugs Journal of Enzyme Inhibition and Medicinal Chemistry Yuantao Huo, Laura K. Buckton, Jack L. Bennett, Eloise C. Smith, Frances L. Byrne, Kyle L. Hoehn, Marwa N. Rahimi, Shelli R. McAlpine
2019	Generation of a Small Library of Natural Products Designed to Cover Chemical Space Inexpensively Pharmaceutical Frontiers
2019	Involvement of multiple influx and efflux transporters in the accumulation of cationic fluorescent dyes by Escherichia coli BMC Microbiology Srijan Jindal, Lei Yang, Philip J. Day, Douglas B. Kell
2018	Sulfonamide derivatives as Mycobacterium tuberculosis inhibitors: in silico approach In Silico Pharmacology Sayantan Pradhan, Chittaranjan Sinha
2018	Analysing and Navigating Natural Products Space for Generating Small, Diverse, But Representative Chemical Libraries Biotechnology Journal Steve O’Hagan, Douglas B. Kell
2018	TransFEr: a new device to measure the transfer of volatile and hydrophobic organic chemicals across anin vitrointestinal fish cell barrier Analytical Methods Hannah Schug, Frédéric Begnaud, Christian Debonneville, Fabienne Berthaud, Sylvia Gimeno, Kristin Schirmer
2018	Converting polar cyclic peptides into membrane permeable molecules using N‐methylation Peptide Science Leo L. H. Lee, Laura K. Buckton, Shelli R. McAlpine
2018	Formulation and characterization of a paediatric nanoemulsion dosage form with modified oral drug delivery system for improved dissolution rate of nevirapine MRS Advances Tapiwa E. Manyarara, Star Khoza, Admire Dube, Chiedza C. Maponga
2018	Improving the Cell Permeability of Polar Cyclic Peptides by Replacing Residues with Alkylated Amino Acids, Asparagines, and d-Amino Acids Organic Letters Laura K. Buckton, Shelli R. McAlpine
2017	Enhancing Drug Efficacy and Therapeutic Index through Cheminformatics-Based Selection of Small Molecule Binary Weapons That Improve Transporter-Mediated Targeting: A Cytotoxicity System Based on Gemcitabine Frontiers in Pharmacology Justine M. Grixti, Steve O'Hagan, Philip J. Day, Douglas B. Kell
2017	Analysis of drug–endogenous human metabolite similarities in terms of their maximum common substructures Journal of Cheminformatics Steve O’Hagan, Douglas B. Kell
2017	Gastric and Duodenal Ethanol Concentrations after Intake of Alcoholic Beverages in Postprandial Conditions Molecular Pharmaceutics Jari Rubbens, Danny Riethorst, Joachim Brouwers, Kris Wolfs, Erwin Adams, Jan Tack, Patrick Augustijns
2016	Implications of endogenous roles of transporters for drug discovery: hitchhiking and metabolite-likeness Nature Reviews Drug Discovery Douglas B. Kell
2016	MetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous Metabolites Frontiers in Pharmacology Steve O'Hagan, Douglas B. Kell
2016	The metabolome 18 years on: a concept comes of age Metabolomics Douglas B. Kell, Stephen G. Oliver
2016	Response to ‘The Need for Speed’, by Matsson et al . Trends in Pharmacological Sciences Pedro Mendes, Stephen G. Oliver, Douglas B. Kell
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