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Tytuł:
GEFormerDTA: drug target affinity prediction based on transformer graph for early fusion.
Autorzy:
Liu Y; Department of Computer Science and Technology, Shandong University of Technology, Zibo, 255000, China.
Xing L; Department of Computer Science and Technology, Shandong University of Technology, Zibo, 255000, China. .
Zhang L; Department of Computer Science and Technology, Shandong University of Technology, Zibo, 255000, China.
Cai H; Department of Agricultural Engineering and Food Science, Shandong University of Technology, Zibo, 255000, China.
Guo M; Department of Electrical and Information Engineering, Beijing University of Architecture, Beijing, 102616, China.
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Źródło:
Scientific reports [Sci Rep] 2024 Mar 28; Vol. 14 (1), pp. 7416. Date of Electronic Publication: 2024 Mar 28.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Discovery*
Drug Repositioning*
Amino Acid Sequence ; Electric Power Supplies ; Learning
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Rationalizing general limitations in assessing and comparing methods for compound potency prediction.
Autorzy:
Janela T; B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Department of Life Science Informatics and Data Science, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, 53115, Bonn, Germany.
Bajorath J; B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Department of Life Science Informatics and Data Science, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, 53115, Bonn, Germany. .
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Źródło:
Scientific reports [Sci Rep] 2023 Oct 19; Vol. 13 (1), pp. 17816. Date of Electronic Publication: 2023 Oct 19.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Discovery*
Machine Learning*
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Meta-learning for transformer-based prediction of potent compounds.
Autorzy:
Chen H; Department of Life Science Informatics and Data Science, B-IT, Lamarr Institute for Machine Learning and Artificial Intelligence, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, 53115, Bonn, Germany.
Bajorath J; Department of Life Science Informatics and Data Science, B-IT, Lamarr Institute for Machine Learning and Artificial Intelligence, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, 53115, Bonn, Germany. .
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Źródło:
Scientific reports [Sci Rep] 2023 Sep 26; Vol. 13 (1), pp. 16145. Date of Electronic Publication: 2023 Sep 26.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Discovery*
Electric Power Supplies*
Machine Learning
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
A publication-wide association study (PWAS), historical language models to prioritise novel therapeutic drug targets.
Autorzy:
Narganes-Carlón D; Division of Population Health and Genomics, Ninewells Hospital, School of Medicine, University of Dundee, Dundee, DD1 9SY, UK. .; Exscientia Ltd, Dundee One, River Court, 5 West Victoria Dock Road, Dundee, DD1 3JT, UK. .
Crowther DJ; Exscientia Ltd, Dundee One, River Court, 5 West Victoria Dock Road, Dundee, DD1 3JT, UK.
Pearson ER; Division of Population Health and Genomics, Ninewells Hospital, School of Medicine, University of Dundee, Dundee, DD1 9SY, UK.
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Źródło:
Scientific reports [Sci Rep] 2023 May 24; Vol. 13 (1), pp. 8366. Date of Electronic Publication: 2023 May 24.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Delivery Systems*
Drug Discovery*
Humans ; Prospective Studies ; Databases, Factual ; Language
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
A bioluminescent and homogeneous assay for monitoring GPCR-mediated cAMP modulation and PDE activity.
Autorzy:
Mikheil D; Promega Corporation, 2800 Woods Hollow Road, Madison, WI, 53711, USA.
Larsen MA; Promega Biosciences, 277 Granada Drive, San Luis Obispo, CA, 93401, USA.
Hsiao K; Promega Corporation, 2800 Woods Hollow Road, Madison, WI, 53711, USA.
Murray NH; Promega Corporation, 2800 Woods Hollow Road, Madison, WI, 53711, USA.
Ugo T; Promega Biosciences, 277 Granada Drive, San Luis Obispo, CA, 93401, USA.
Wang H; Promega Biosciences, 277 Granada Drive, San Luis Obispo, CA, 93401, USA.
Goueli SA; Promega Corporation, 2800 Woods Hollow Road, Madison, WI, 53711, USA. .
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Źródło:
Scientific reports [Sci Rep] 2024 Feb 23; Vol. 14 (1), pp. 4440. Date of Electronic Publication: 2024 Feb 23.
Typ publikacji:
Journal Article
MeSH Terms:
Cyclic AMP*/metabolism
Signal Transduction*
Adenylyl Cyclases/metabolism ; Cell Differentiation ; Drug Discovery
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
MedGAN: optimized generative adversarial network with graph convolutional networks for novel molecule design.
Autorzy:
Macedo B; Faculty of Medicine, University of Porto, Porto, Portugal. .; MedFacts Lda., Lisbon, Portugal. .
Ribeiro Vaz I; Faculty of Medicine, University of Porto, Porto, Portugal.; Department of Community Medicine, Information and Decision in Health, Faculty of Medicine, University of Porto, Porto, Portugal.; Center for Health Technology and Services Research (CINTESIS), Porto, Portugal.
Taveira Gomes T; Faculty of Medicine, University of Porto, Porto, Portugal.; Department of Community Medicine, Information and Decision in Health, Faculty of Medicine, University of Porto, Porto, Portugal.; Faculty of Health Sciences, University Fernando Pessoa, Porto, Portugal.; SIGIL Scientific Enterprises, Dubai, UAE.
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Źródło:
Scientific reports [Sci Rep] 2024 Jan 12; Vol. 14 (1), pp. 1212. Date of Electronic Publication: 2024 Jan 12.
Typ publikacji:
Journal Article
MeSH Terms:
Artificial Intelligence*
Quinolines*
Drug Design ; Drug Discovery ; Neurons
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Statistical classification of treatment responses in mouse clinical trials for stratified medicine in oncology drug discovery.
Autorzy:
Savel H; U1219, Inserm Bordeaux Population Health Research Centre, Department of Public Health, Université de Bordeaux, 33000, Bordeaux, France.; Ipsen Innovation, 5 Avenue du Canada, 91940, Les Ulis, France.; Inria, SISTM, 33400, Talence, France.
Meyer-Losic F; Ipsen Innovation, 5 Avenue du Canada, 91940, Les Ulis, France.
Proust-Lima C; U1219, Inserm Bordeaux Population Health Research Centre, Department of Public Health, Université de Bordeaux, 33000, Bordeaux, France.; Institut Bergonié, CHU de Bordeaux, INSERM, Université de Bordeaux, CIC-EC 1401, 33000, Bordeaux, France.
Richert L; U1219, Inserm Bordeaux Population Health Research Centre, Department of Public Health, Université de Bordeaux, 33000, Bordeaux, France. .; Institut Bergonié, CHU de Bordeaux, INSERM, Université de Bordeaux, CIC-EC 1401, 33000, Bordeaux, France. .; Inria, SISTM, 33400, Talence, France. .; Université de Bordeaux, 146 Rue Léo Saignat, 33076, Bordeaux Cedex, France. .
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Źródło:
Scientific reports [Sci Rep] 2024 Jan 09; Vol. 14 (1), pp. 934. Date of Electronic Publication: 2024 Jan 09.
Typ publikacji:
Journal Article
MeSH Terms:
Proto-Oncogene Proteins B-raf*/genetics
Medicine*
Animals ; Mice ; Carbamates ; Drug Discovery
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Structure-based identification of novel inhibitors targeting the enoyl-ACP reductase enzyme of Acinetobacter baumannii.
Autorzy:
Khan S; South African Medical Research Council: Vaccines and Infectious Diseases Analytics Research Unit, Faculty of Health Science, School of Pathology, University of the Witwatersrand, Johannesburg, South Africa.
Madhi SA; South African Medical Research Council: Vaccines and Infectious Diseases Analytics Research Unit, Faculty of Health Science, School of Pathology, University of the Witwatersrand, Johannesburg, South Africa.; Wits Infectious Diseases and Oncology Research Institute, Faculty of Health Science, University of the Witwatersrand, Johannesburg, South Africa.
Olwagen C; South African Medical Research Council: Vaccines and Infectious Diseases Analytics Research Unit, Faculty of Health Science, School of Pathology, University of the Witwatersrand, Johannesburg, South Africa. .
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Źródło:
Scientific reports [Sci Rep] 2023 Dec 04; Vol. 13 (1), pp. 21331. Date of Electronic Publication: 2023 Dec 04.
Typ publikacji:
Journal Article
MeSH Terms:
Oxidoreductases*/metabolism
Acinetobacter baumannii*
Humans ; Molecular Docking Simulation ; Anti-Bacterial Agents/chemistry ; Drug Discovery/methods ; Enzyme Inhibitors/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
KUALA: a machine learning-driven framework for kinase inhibitors repositioning.
Autorzy:
De Simone G; Molecular Informatics Group, Fondazione Ri.MED, Via Filippo Marini 14, 90128, Palermo, Italy. .
Sardina DS; Molecular Informatics Group, Fondazione Ri.MED, Via Filippo Marini 14, 90128, Palermo, Italy. .
Gulotta MR; Molecular Informatics Group, Fondazione Ri.MED, Via Filippo Marini 14, 90128, Palermo, Italy.
Perricone U; Molecular Informatics Group, Fondazione Ri.MED, Via Filippo Marini 14, 90128, Palermo, Italy.
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Źródło:
Scientific reports [Sci Rep] 2022 Oct 25; Vol. 12 (1), pp. 17877. Date of Electronic Publication: 2022 Oct 25.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Repositioning*/methods
Drug Discovery*/methods
Ligands ; Machine Learning ; Protein Kinases/genetics
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Reciprocal perspective as a super learner improves drug-target interaction prediction (MUSDTI).
Autorzy:
Dick K; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada. .; Institute of Data Science, Carleton University, Ottawa, ON, Canada. .
Kyrollos DG; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.; Institute of Data Science, Carleton University, Ottawa, ON, Canada.
Cosoreanu ED; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Dooley J; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Fryer JS; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Gordon SM; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Kharbanda N; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Klamrowski M; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
LaCasse PNL; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Leung TF; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Nasir MA; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Qiu C; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Robinson AS; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Shao D; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Siromahov BR; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Starlight E; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Tran C; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Wang C; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Yang YK; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.
Green JR; Department of Systems and Computer Engineering, Carleton University, Ottawa, ON, Canada.; Institute of Data Science, Carleton University, Ottawa, ON, Canada.
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Źródło:
Scientific reports [Sci Rep] 2022 Aug 02; Vol. 12 (1), pp. 13237. Date of Electronic Publication: 2022 Aug 02.
Typ publikacji:
Journal Article
MeSH Terms:
Drug Development*
Drug Discovery*/methods
Computer Simulation ; Drug Interactions ; Humans ; Machine Learning
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Label-free prediction of cell painting from brightfield images.
Autorzy:
Cross-Zamirski JO; Department for Applied Mathematics and Theoretical Physics, University of Cambridge, Cambridge, CB3 0WA, UK. .; Discovery Sciences, R&D, AstraZeneca, Cambridge Science Park, Milton Road, Cambridge, CB4 0WG, UK. .; Downing College, Cambridge, CB2 1DQ, UK. .
Mouchet E; Discovery Sciences, R&D, AstraZeneca, Alderley Park, Cheshire, SK10 4TG, UK.
Williams G; Discovery Sciences, R&D, AstraZeneca, Alderley Park, Cheshire, SK10 4TG, UK.
Schönlieb CB; Department for Applied Mathematics and Theoretical Physics, University of Cambridge, Cambridge, CB3 0WA, UK.
Turkki R; Discovery Sciences, R&D, AstraZeneca, Gothenburg, Pepparedsleden 1, 431 50, Mölndal, Sweden.
Wang Y; Discovery Sciences, R&D, AstraZeneca, Cambridge Science Park, Milton Road, Cambridge, CB4 0WG, UK.
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Źródło:
Scientific reports [Sci Rep] 2022 Jun 15; Vol. 12 (1), pp. 10001. Date of Electronic Publication: 2022 Jun 15.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Biological Assay*/methods
Drug Discovery*
Image Processing, Computer-Assisted/methods
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Unlocking potential inhibitors for Bruton's tyrosine kinase through in-silico drug repurposing strategies.
Autorzy:
Alrouji M; Department of Medical Laboratories, College of Applied Medical Sciences, Shaqra University, 11961, Shaqra, Saudi Arabia.
Benjamin LS; College of Nursing, King Khalid University (KKU), Abha, Kingdom of Saudi Arabia.
Alhumaydhi FA; Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, 52571, Buraydah, Saudi Arabia.
Al Abdulmonem W; Department of Pathology, College of Medicine, Qassim University, Buraydah, Saudi Arabia.
Baeesa SS; Division of Neurosurgery, College of Medicine, King Abdulaziz University, Jeddah, Saudi Arabia.
Rehan M; King Fahd Medical Research Center, King Abdulaziz University, 21589, Jeddah, Saudi Arabia.
Shahwan M; College of Pharmacy and Health Sciences, Ajman University, Ajman, UAE.; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE.
Shamsi A; Center for Medical and Bio-Allied Health Sciences Research, Ajman University, Ajman, UAE. .
Akhtar A; Department of Pharmacognosy, College of Pharmacy, King Khalid University (KKU), Guraiger St., 62529, Abha, Saudi Arabia. .
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Źródło:
Scientific reports [Sci Rep] 2023 Oct 17; Vol. 13 (1), pp. 17684. Date of Electronic Publication: 2023 Oct 17.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Agammaglobulinaemia Tyrosine Kinase*/antagonists & inhibitors
Drug Repositioning*
Molecular Dynamics Simulation*
Protein Kinase Inhibitors*/therapeutic use
Humans ; Drug Discovery ; Molecular Docking Simulation
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
A multi-targeted computational drug discovery approach for repurposing tetracyclines against monkeypox virus.
Autorzy:
Alandijany TA; Special Infectious Agents Unit-BSL3, King Fahd Medical Research Center, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.
El-Daly MM; Special Infectious Agents Unit-BSL3, King Fahd Medical Research Center, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.
Tolah AM; Special Infectious Agents Unit-BSL3, King Fahd Medical Research Center, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.; Department of Medical Laboratory Technology, Faculty of Applied Medical Sciences, King Abdulaziz University, Rabigh, Saudi Arabia.
Bajrai LH; Special Infectious Agents Unit-BSL3, King Fahd Medical Research Center, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.; Biochemistry Department, Faculty of Sciences, King Abdulaziz University, Jeddah, Saudi Arabia.
Khateb AM; Special Infectious Agents Unit-BSL3, King Fahd Medical Research Center, King Abdulaziz University, 21362, Jeddah, Saudi Arabia.; Department of Medical Laboratory Technology, College of Applied Medical Sciences, Taibah University, 42353, Madinah, Saudi Arabia.
Kumar GS; Department of Life Science, School of Basic Science and Research, Sharda University, Greater Noida, Uttar Pradesh, India.
Dubey A; Computational Chemistry and Drug Discovery Division, Quanta Calculus, Greater Noida, India.
Dwivedi VD; Bioinformatics Research Division, Quanta Calculus, Greater Noida, India. vivek_.; Center for Global Health Research, Saveetha Medical College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India. vivek_.
Azhar EI; Special Infectious Agents Unit-BSL3, King Fahd Medical Research Center, King Abdulaziz University, 21362, Jeddah, Saudi Arabia. .; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Abdulaziz University, 21362, Jeddah, Saudi Arabia. .
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Źródło:
Scientific reports [Sci Rep] 2023 Sep 04; Vol. 13 (1), pp. 14570. Date of Electronic Publication: 2023 Sep 04.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Monkeypox virus*
Mpox (monkeypox)*
Humans ; Drug Repositioning ; Anti-Bacterial Agents/pharmacology ; Tetracycline/pharmacology ; Minocycline ; Drug Discovery ; Peptide Hydrolases
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
GLUT3 inhibitor discovery through in silico ligand screening and in vivo validation in eukaryotic expression systems.
Autorzy:
Iancu CV; East Carolina Diabetes and Obesity Institute, East Carolina University, Greenville, NC, 27834, USA.
Bocci G; Translational Informatics Division, Department of Internal Medicine, The University of New Mexico School of Medicine, Albuquerque, NM, 87131, USA.
Ishtikhar M; East Carolina Diabetes and Obesity Institute, East Carolina University, Greenville, NC, 27834, USA.
Khamrai M; East Carolina Diabetes and Obesity Institute, East Carolina University, Greenville, NC, 27834, USA.
Oreb M; Institute of Molecular Biosciences, Faculty of Biological Sciences, Goethe University Frankfurt, Frankfurt am Main, Germany.
Oprea TI; Translational Informatics Division, Department of Internal Medicine, The University of New Mexico School of Medicine, Albuquerque, NM, 87131, USA. .; UNM Comprehensive Cancer Center, The University of New Mexico, Albuquerque, NM, 87131, USA. .; Department of Rheumatology and Inflammation Research, Institute of Medicine, Sahlgrenska Academy, University of Gothenburg, Gothenburg, Sweden. .; Novo Nordisk Foundation Center for Protein Research, Faculty of Health and Medical Sciences, University of Copenhagen, Copenhagen, Denmark. .
Choe JY; East Carolina Diabetes and Obesity Institute, East Carolina University, Greenville, NC, 27834, USA. .; Department of Chemistry, East Carolina University, Greenville, NC, 27834, USA. .; Department of Biochemistry and Molecular Biology, Rosalind Franklin University of Medicine and Science, North Chicago, IL, 60064, USA. .
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Źródło:
Scientific reports [Sci Rep] 2022 Jan 26; Vol. 12 (1), pp. 1429. Date of Electronic Publication: 2022 Jan 26.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural; Validation Study
MeSH Terms:
Drug Discovery*
Glucose Transporter Type 3/*chemistry
Heterocyclic Compounds, 3-Ring/*pharmacology
Saccharomyces cerevisiae/*drug effects
Saccharomyces cerevisiae Proteins/*chemistry
Small Molecule Libraries/*pharmacology
Binding Sites ; Biological Transport/drug effects ; Cell Line, Tumor ; Cell Survival/drug effects ; Glucose Transporter Type 1/antagonists & inhibitors ; Glucose Transporter Type 1/chemistry ; Glucose Transporter Type 1/genetics ; Glucose Transporter Type 1/metabolism ; Glucose Transporter Type 2/antagonists & inhibitors ; Glucose Transporter Type 2/chemistry ; Glucose Transporter Type 2/genetics ; Glucose Transporter Type 2/metabolism ; Glucose Transporter Type 3/antagonists & inhibitors ; Glucose Transporter Type 3/genetics ; Glucose Transporter Type 3/metabolism ; Glucose Transporter Type 4/antagonists & inhibitors ; Glucose Transporter Type 4/chemistry ; Glucose Transporter Type 4/genetics ; Glucose Transporter Type 4/metabolism ; Glucose Transporter Type 5/antagonists & inhibitors ; Glucose Transporter Type 5/chemistry ; Glucose Transporter Type 5/genetics ; Glucose Transporter Type 5/metabolism ; Heterocyclic Compounds, 3-Ring/chemistry ; High-Throughput Screening Assays ; Humans ; Models, Molecular ; Neoplasms/drug therapy ; Protein Binding ; Protein Conformation, alpha-Helical ; Protein Conformation, beta-Strand ; Protein Interaction Domains and Motifs ; Saccharomyces cerevisiae/genetics ; Saccharomyces cerevisiae/metabolism ; Saccharomyces cerevisiae Proteins/antagonists & inhibitors ; Saccharomyces cerevisiae Proteins/genetics ; Saccharomyces cerevisiae Proteins/metabolism ; Small Molecule Libraries/chemistry
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Machine learning prediction of antiviral-HPV protein interactions for anti-HPV pharmacotherapy.
Autorzy:
Lin HH; Yuebei People's Hospital, Shantou University Medical College, No. 133 of Huimin South road, Wujiang District, Shaoguan City, 512025, China. .
Zhang QR; Key Lab of the Basic Pharmacology of the Ministry of Education, School of Pharmacy, Zunyi Medical University, Guizhou Province, 6 West Xue-Fu Road, Zunyi City, 563000, China.
Kong X; State Key Laboratory of Quality Research in Chinese Medicine, Institute of Chinese Medical Sciences, University of Macau Avenida de Universidade, Macau, 999078, Macau, China.
Zhang L; Department of Gynecology, Panyu Central Hospital, No. 8 of Fuyu East Road, Panyu District, Guangzhou, 511400, China.
Zhang Y; Interdisciplinary Research Center for Agriculture Green Development in Yangtze River Basin, Southwest University, Beibei District, No.1-2-1 Tiansheng Road, Chongqing, 400715, China.
Tang Y; Department of Neurology, The First Affiliated Hospital of Guangxi Medical University, No.6 Shuangyong Road, Nanning, 530021, Guangxi, China.
Xu H; Yuebei People's Hospital, Shantou University Medical College, No. 133 of Huimin South road, Wujiang District, Shaoguan City, 512025, China. .; Department of Gynecology, Yuebei People's Hospital, Shantou University Medical College, No. 133 of Huimin South road, Wujiang District, Shaoguan City, 512025, China. .
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Źródło:
Scientific reports [Sci Rep] 2021 Dec 21; Vol. 11 (1), pp. 24367. Date of Electronic Publication: 2021 Dec 21.
Typ publikacji:
Journal Article
MeSH Terms:
Algorithms*
Drug Discovery*
Machine Learning*
Antiviral Agents/*metabolism
Papillomaviridae/*drug effects
Papillomavirus Infections/*drug therapy
Viral Proteins/*metabolism
Antiviral Agents/administration & dosage ; Area Under Curve ; Bayes Theorem ; Humans ; Papillomaviridae/isolation & purification ; Papillomavirus Infections/metabolism ; Papillomavirus Infections/virology
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Anticancer drug discovery from Iranian Chrysanthemum cultivars through system pharmacology exploration and experimental validation.
Autorzy:
Hodaei M; Department of Agronomy and Plant Breeding, College of Agriculture, Isfahan University of Technology, Isfahan, 8415683111, Iran. .
Rahimmalek M; Department of Horticulture, College of Agriculture, Isfahan University of Technology, Isfahan, 8415683111, Iran.
Behbahani M; Department of Biotechnology, College of Advanced Sciences and Technologies, University of Isfahan, Isfahan, 8174673441, Iran.
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Źródło:
Scientific reports [Sci Rep] 2021 Jun 03; Vol. 11 (1), pp. 11767. Date of Electronic Publication: 2021 Jun 03.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Discovery*/methods
Drug Discovery*/standards
Antineoplastic Agents, Phytogenic/*chemistry
Antineoplastic Agents, Phytogenic/*pharmacology
Chrysanthemum/*chemistry
Plant Extracts/*chemistry
Plant Extracts/*pharmacology
Cell Line, Tumor ; Chemical Phenomena ; Chromatography, High Pressure Liquid ; Computational Biology/methods ; Flavonoids/chemistry ; Flavonoids/pharmacology ; Humans ; Iran ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Structure-Activity Relationship
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
Effect of drug metabolism in the treatment of SARS-CoV-2 from an entirely computational perspective.
Autorzy:
de Jesus JPA; Laboratory of Nanotechnology and Computational Chemistry, Federal Technological University of Paraná, Avenida dos Pioneiros 3131, Londrina, Paraná, CEP 86036-370, Brazil.
Assis LC; Department of Chemistry, Federal University of Lavras, Lavras, Minas Gerais, CEP 37200-000, Brazil.
de Castro AA; Department of Chemistry, Federal University of Lavras, Lavras, Minas Gerais, CEP 37200-000, Brazil.
da Cunha EFF; Department of Chemistry, Federal University of Lavras, Lavras, Minas Gerais, CEP 37200-000, Brazil.
Nepovimova E; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 500 03, Hradec Králové, Czech Republic.
Kuca K; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 500 03, Hradec Králové, Czech Republic. .
de Castro Ramalho T; Department of Chemistry, Federal University of Lavras, Lavras, Minas Gerais, CEP 37200-000, Brazil.; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 500 03, Hradec Králové, Czech Republic.
de Almeida La Porta F; Laboratory of Nanotechnology and Computational Chemistry, Federal Technological University of Paraná, Avenida dos Pioneiros 3131, Londrina, Paraná, CEP 86036-370, Brazil. .
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Źródło:
Scientific reports [Sci Rep] 2021 Oct 07; Vol. 11 (1), pp. 19998. Date of Electronic Publication: 2021 Oct 07.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Discovery*
COVID-19 Drug Treatment*
Antiviral Agents/*metabolism
SARS-CoV-2/*drug effects
Adenine/adverse effects ; Adenine/analogs & derivatives ; Adenine/metabolism ; Adenine/pharmacology ; Adenosine/adverse effects ; Adenosine/analogs & derivatives ; Adenosine/metabolism ; Adenosine/pharmacology ; Adenosine Monophosphate/adverse effects ; Adenosine Monophosphate/analogs & derivatives ; Adenosine Monophosphate/metabolism ; Adenosine Monophosphate/pharmacology ; Alanine/adverse effects ; Alanine/analogs & derivatives ; Alanine/metabolism ; Alanine/pharmacology ; Amides/adverse effects ; Amides/metabolism ; Amides/pharmacology ; Antiviral Agents/adverse effects ; Antiviral Agents/pharmacology ; COVID-19/metabolism ; Chloroquine/adverse effects ; Chloroquine/analogs & derivatives ; Chloroquine/metabolism ; Chloroquine/pharmacology ; Drug Design ; Humans ; Metabolic Networks and Pathways ; Molecular Docking Simulation ; Nitro Compounds/adverse effects ; Nitro Compounds/metabolism ; Nitro Compounds/pharmacology ; Pyrazines/adverse effects ; Pyrazines/metabolism ; Pyrazines/pharmacology ; Pyrrolidines/adverse effects ; Pyrrolidines/metabolism ; Pyrrolidines/pharmacology ; Ribavirin/adverse effects ; Ribavirin/metabolism ; Ribavirin/pharmacology ; SARS-CoV-2/metabolism ; Thiazoles/adverse effects ; Thiazoles/metabolism ; Thiazoles/pharmacology
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
Activators of alpha synuclein expression identified by reporter cell line-based high throughput drug screen.
Autorzy:
Stahl F; DZNE, German Center for Neurodegenerative Diseases, Venusberg-Campus 1/99, 53127, Bonn, Germany.; Department of Neurology, University Hospital Bonn, 53127, Bonn, Germany.
Denner P; DZNE, German Center for Neurodegenerative Diseases, Venusberg-Campus 1/99, 53127, Bonn, Germany.
Piston D; DZNE, German Center for Neurodegenerative Diseases, Venusberg-Campus 1/99, 53127, Bonn, Germany.
Evert BO; Department of Neurology, University Hospital Bonn, 53127, Bonn, Germany.
de Boni L; Department of Neurology, University Hospital Bonn, 53127, Bonn, Germany.
Schmitt I; Department of Neurology, University Hospital Bonn, 53127, Bonn, Germany.
Breuer P; Department of Neurology, University Hospital Bonn, 53127, Bonn, Germany. .
Wüllner U; DZNE, German Center for Neurodegenerative Diseases, Venusberg-Campus 1/99, 53127, Bonn, Germany. .; Department of Neurology, University Hospital Bonn, 53127, Bonn, Germany. .
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Źródło:
Scientific reports [Sci Rep] 2021 Oct 06; Vol. 11 (1), pp. 19857. Date of Electronic Publication: 2021 Oct 06.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Drug Discovery*/methods
High-Throughput Screening Assays*
Gene Expression Regulation/*drug effects
alpha-Synuclein/*genetics
Cell Line ; DNA Methylation ; Gene Expression ; Genes, Reporter ; Histones/metabolism ; Humans ; Small Molecule Libraries ; alpha-Synuclein/metabolism
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Tytuł:
A machine learning framework for predicting drug-drug interactions.
Autorzy:
Mei S; Software College, Shenyang Normal University, Shenyang, 110034, China. .
Zhang K; Bioinformatics Core of Xavier RCMI Center for Cancer Research, Department of Computer Science, Xavier University of Louisiana, New Orleans, LA, 70125, USA. .
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Źródło:
Scientific reports [Sci Rep] 2021 Sep 02; Vol. 11 (1), pp. 17619. Date of Electronic Publication: 2021 Sep 02.
Typ publikacji:
Journal Article; Research Support, N.I.H., Extramural
MeSH Terms:
Drug Discovery*/methods
Drug Interactions*
Machine Learning*
Computational Biology/methods ; Humans ; Protein Interaction Maps/drug effects ; Signal Transduction/drug effects
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknieSzczegóły
Tytuł:
An interaction-based drug discovery screen explains known SARS-CoV-2 inhibitors and predicts new compound scaffolds.
Autorzy:
Schake P; Bioinformatics, Biotechnology Center (BIOTEC), Technische Universität Dresden, Dresden, Saxony, Germany. .
Dishnica K; University of Verona, Verona, Italy.
Kaiser F; PharmAi, Dresden, Germany.
Leberecht C; PharmAi, Dresden, Germany.
Haupt VJ; PharmAi, Dresden, Germany.
Schroeder M; Bioinformatics, Biotechnology Center (BIOTEC), Technische Universität Dresden, Dresden, Saxony, Germany.
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Źródło:
Scientific reports [Sci Rep] 2023 Jun 06; Vol. 13 (1), pp. 9204. Date of Electronic Publication: 2023 Jun 06.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
SARS-CoV-2*/metabolism
COVID-19*
Humans ; Pandemics ; Antiviral Agents/pharmacology ; Antiviral Agents/chemistry ; Protease Inhibitors/pharmacology ; Protease Inhibitors/chemistry ; Molecular Docking Simulation ; Viral Nonstructural Proteins/metabolism ; Drug Discovery/methods
Czasopismo naukowe
Pełny tekst  Link otwiera się w nowym oknie Pełny tekstSzczegóły
Wyświetlanie 1-20 z 1000

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