المؤلفون: Maia Cabrera, Romina Armando, Ian Czarnowski, Patricio Chinestrad, Ramiro Blanco, Alejandra Zinni, Daniel Gómez, Diego L. Mengual Gómez, Pablo Lorenzano Menna

المصدر: Heliyon, Vol 11, Iss 3, Pp e42238- (2025)

مصطلحات موضوعية: PKM2, Pharmacological inhibitors, Docking based virtual screening, Molecular dynamics, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844025006188; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/c24971cc224d40f29ec05bdf08ed2fac

المؤلفون: Padma Bhavani B*, Dr. M. Sunitha Reddy

المصدر: Journal of Pharma Research, 12(06), 56 - 63, (2023-12-10)

مصطلحات موضوعية: HNF4α, pharmacophore, docking based virtual screening, quinazolinone, PyRx

Relation: https://doi.org/10.5281/zenodo.10408276; https://doi.org/10.5281/zenodo.10408277; oai:zenodo.org:10408277

الاتاحة: https://doi.org/10.5281/zenodo.10408277

المؤلفون: Modinat Wuraola Akinboade, Abel Ujaigbe Egbemhenghe, Teslim Oluwaseyi Abdulkareem, Ismail Abiola Ibrahim, Bamidele Samson Omotara, Olajide Enoch Aderemi, Winner Amaka Egejuru, Chinedum Favour Ajala, Ihunanya Meejay Kanu, Oluwatosin Oluwafunmilola Oluwafemi, Christiana Oluwaseun Aderemi, Christopher Ddamulira, Akinwumi Raphael Afuape, Adedayo Toluwanimi Adekola, Toluwalase Ojeyemi, Osasenaga Israel Otuomagie

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Genetics, Molecular Biology, Pharmacology, Cancer, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, STK17B inhibitors, docking-based virtual screening, cancer therapeutics, molecular dynamics

Relation: https://figshare.com/articles/journal_contribution/Identification_of_promising_small-molecule_inhibitors_targeting_STK17B_for_cancer_therapeutics_molecular_docking_and_molecular_dynamics_investigations/24904764

الاتاحة: https://doi.org/10.6084/m9.figshare.24904764.v1
https://figshare.com/articles/journal_contribution/Identification_of_promising_small-molecule_inhibitors_targeting_STK17B_for_cancer_therapeutics_molecular_docking_and_molecular_dynamics_investigations/24904764

المؤلفون: Menghan Gao, Dongwei Kang, Na Liu, Yanna Liu

المصدر: Molecules, Vol 28, Iss 14, p 5320 (2023)

مصطلحات موضوعية: SARS-CoV-2, main protease inhibitors, molecular docking-based virtual screening, MD simulation, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/28/14/5320; https://doaj.org/toc/1420-3049; https://doaj.org/article/5475ad9c9b0242368ccfad4f2d66aa3a

الاتاحة: https://doi.org/10.3390/molecules28145320
https://doaj.org/article/5475ad9c9b0242368ccfad4f2d66aa3a

المؤلفون: Meysam Yazdani, Jafar Khezri, Nastaran Hadizadeh, Javad Zamani Amir Zakaria, Mousa Naderi, Sahar Mahmoodian, Ali Asghar Karkhanei, Farideh Razi, Mohammad Hossein Sanati, Ehsan Hashemi

المصدر: Research in Pharmaceutical Sciences, Vol 16, Iss 3, Pp 315-325 (2021)

مصطلحات موضوعية: corona, covid-19, depinar, docking-based virtual screening, molecular dynamics, Pharmacy and materia medica, RS1-441

وصف الملف: electronic resource

Relation: http://www.rpsjournal.net/article.asp?issn=1735-5362;year=2021;volume=16;issue=3;spage=315;epage=325;aulast=Yazdani; https://doaj.org/toc/1735-5362; https://doaj.org/toc/1735-9414

URL الوصول: https://doaj.org/article/4c073dc0946148569a969b72daa9f2f8

المؤلفون: Shuai Wang, Jun-Hao Jiang, Ruo-Yu Li, Ping Deng

المصدر: BMC Chemistry, Vol 14, Iss 1, Pp 1-8 (2020)

مصطلحات موضوعية: Docking methods, Scoring functions, Molecular docking-based virtual screening, Transforming growth factor β, Inhibitor, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://link.springer.com/article/10.1186/s13065-020-00704-3; https://doaj.org/toc/2661-801X

URL الوصول: https://doaj.org/article/651d07dee10c4e15aa7719346f9c34c3

المؤلفون: Na Li, Lin Yin, Xi Chen, Jiamin Shang, Meidai Liang, Li Gao, Guifen Qiang, Jie Xia, Guanhua Du, Xiuying Yang

المصدر: Molecules; Volume 27; Issue 24; Pages: 8692

مصطلحات موضوعية: urotensin receptor, urotensin-II, docking-based virtual screening, pharmacophore-based virtual screening, drug screening

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/molecules27248692

الاتاحة: https://doi.org/10.3390/molecules27248692

المؤلفون: Vishnu Kumar Sharma (9561959), Deepika Kathuria (3071436), Prasad V. Bharatam (662055)

مصطلحات موضوعية: Biochemistry, Medicine, Genetics, Pharmacology, Biotechnology, Evolutionary Biology, Sociology, Virology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, DHFR, docking-based virtual screening, MMGBSA, MD simulations

Relation: https://figshare.com/articles/journal_contribution/Identification_of_selective_i_Ld_i_DHFR_inhibitors_using_quantum_chemical_and_molecular_modeling_approach/14494768

الاتاحة: https://doi.org/10.6084/m9.figshare.14494768.v1

المؤلفون: Yuwei Wang, Shuai Tang, Huanling Lai, Ruyi Jin, Xu Long, Na Li, Yuping Tang, Hui Guo, Xiaojun Yao, Elaine Lai-Han Leung

المصدر: Frontiers in Pharmacology, Vol 11 (2020)

مصطلحات موضوعية: IDH1, gliomas, molecular docking, virtual screening, docking-based virtual screening, Therapeutics. Pharmacology, RM1-950

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fphar.2020.579768/full; https://doaj.org/toc/1663-9812

URL الوصول: https://doaj.org/article/92bb19149f8b48b399175335c70e2aaa

المؤلفون: Jafar Khezri, Mousa Naderi, Javad Zamani Amir Zakaria, Ehsan Hashemi, Mohammad Hossein Sanati, Farideh Razi, Meysam Yazdani, Ali Asghar Karkhanei, Sahar Mahmoodian, Nastaran Hadizadeh

المصدر: Research in Pharmaceutical Sciences, Vol 16, Iss 3, Pp 315-325 (2021)
Research in Pharmaceutical Sciences

مصطلحات موضوعية: Drug, In silico, media_common.quotation_subject, Pharmacology, Biology, Docking-based virtual screening, medicine.disease_cause, Ligand (biochemistry), In vitro, Virus, RS1-441, Depinar, Pharmacy and materia medica, In vivo, corona, covid-19, depinar, docking-based virtual screening, molecular dynamics, medicine, Corona, Original Article, Molecular dynamics, General Pharmacology, Toxicology and Pharmaceutics, Receptor, Covid-19, Coronavirus, media_common

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::22b4e38394d990843a8efa10f0bc4d52
http://www.rpsjournal.net/article.asp?issn=1735-5362;year=2021;volume=16;issue=3;spage=315;epage=325;aulast=Yazdani

المؤلفون: Sehrish Iftikhar, Ahmad A. Shahid, Sobia A. Halim, Pieter J. Wolters, Vivianne G. A. A. Vleeshouwers, Ajmal Khan, Ahmed Al-Harrasi, Shahbaz Ahmad

المصدر: Frontiers in Chemistry, Vol 5 (2017)

مصطلحات موضوعية: Alternaria solani, succinate dehydrogenase, homology modeling, pharmacophore modeling, docking and virtual screening, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://journal.frontiersin.org/article/10.3389/fchem.2017.00100/full; https://doaj.org/toc/2296-2646

URL الوصول: https://doaj.org/article/244a63a8e0e748e4afc0ab0068a0e7ac

المؤلفون: Radan, Milica

المساهمون: Nikolić, Katarina M., Đikić-Stojšić, Teodora, Vučićević, Katarina, Senćanski, Milan, Crevar Sakač, Milkica, Nikolić, Katarina, Crevar, Milkica

المصدر: Универзитет у Београду

مصطلحات موضوعية: H1-R, SMD, molecular dynamics simulations, molecular docking, 3D-QSAR, virtual screening, 5- HT2A-R, D2-R, H1-R, I2-IR, PAMPA, SMD, simulacije molekulske dinamike, molekulski doking, 3D-QSAR, virtuelni skrining, 5-HT2A-R, D2-R, H1-R, I2-IR, PAMPA, SMD, molecular dynamics simulations, molecular docking, virtual screening, D2-R, I2-IR, PAMPA, simulacije molekulske dinamike, virtuelni skrining, 5-HT2A-R, molekulski doking, 3D-QSAR

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::5497c7a824b7e41cd155592500cdbad4
https://nardus.mpn.gov.rs/handle/123456789/21436

المؤلفون: TODISCO, SIMONA, DI NOIA, MARIA ANTONIETTA, Onofrio, Angelo, PARISI, GIOVANNI, PUNZI, GIUSEPPE, Redavid, Giandomenico, DE GRASSI, ANNA, PIERRI, CIRO LEONARDO

المساهمون: Todisco, Simona, DI NOIA, MARIA ANTONIETTA, Onofrio, Angelo, Parisi, Giovanni, Punzi, Giuseppe, Redavid, Giandomenico, DE GRASSI, Anna, Pierri, CIRO LEONARDO

مصطلحات موضوعية: Mitochondrial carrier, ADP/ATP carrier inhibitor, Apoptosis inducer, IC50, Ki, Docking-based virtual screening of chemical librarie, Suramin, Chebulinic acid, Carboxyatractyloside, Bongkrekic acid

Relation: info:eu-repo/semantics/altIdentifier/wos/WOS:000371375200010; volume:100; firstpage:112; lastpage:132; numberofpages:21; journal:BIOCHEMICAL PHARMACOLOGY; http://hdl.handle.net/11586/145876; info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-84950147780; http://www.sciencedirect.com/science/article/pii/S0006295215007479

الاتاحة: http://hdl.handle.net/11586/145876
https://doi.org/10.1016/j.bcp.2015.11.019
http://www.sciencedirect.com/science/article/pii/S0006295215007479

المؤلفون: Woo Dae Jang, Seungtaek Kim, Sangeun Jeon, Sang Yup Lee

المصدر: Proceedings of the National Academy of Sciences of the United States of America

مصطلحات موضوعية: 0301 basic medicine, Drug, drug combinations, Combination therapy, Coronavirus disease 2019 (COVID-19), media_common.quotation_subject, Drug Evaluation, Preclinical, cell-based assay, Pharmacology, Antiviral Agents, 03 medical and health sciences, User-Computer Interface, 0302 clinical medicine, Chlorocebus aethiops, False positive paradox, Medicine, Animals, Humans, Vero Cells, media_common, Virtual screening, Multidisciplinary, Alanine, drug repurposing, business.industry, SARS-CoV-2, Drug Repositioning, Drug Synergism, Biological Sciences, Adenosine Monophosphate, COVID-19 Drug Treatment, Clinical trial, Drug repositioning, Biophysics and Computational Biology, 030104 developmental biology, docking-based virtual screening, 030220 oncology & carcinogenesis, Tipifarnib, business, medicine.drug

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac70a7db03a5a48cece312b6f7d05dec
https://pubmed.ncbi.nlm.nih.gov/34234012

المؤلفون: Ruo-Yu Li, Ping Deng, Shuai Wang, Jun-Hao Jiang

المصدر: BMC Chemistry
BMC Chemistry, Vol 14, Iss 1, Pp 1-8 (2020)

مصطلحات موضوعية: Virtual screening, Inhibitor, Receiver operating characteristic, business.industry, Computer science, General Chemistry, Machine learning, computer.software_genre, lcsh:Chemistry, lcsh:QD1-999, Docking (molecular), Docking methods, Scoring functions, Test set, Pose prediction, Distribution model, Pairwise comparison, Artificial intelligence, business, computer, Transforming growth factor β, Molecular docking-based virtual screening, Discovery Studio, Research Article

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e0352b447ca26cc1c00758a67e4235f1
https://pubmed.ncbi.nlm.nih.gov/32818203

المؤلفون: Yuwei Wang (178411), Shuai Tang (325963), Huanling Lai (3458168), Ruyi Jin (9626234), Xu Long (9626237), Na Li (6550), Yuping Tang (249674), Hui Guo (110581), Xiaojun Yao (220558), Elaine Lai-Han Leung (9626240)

مصطلحات موضوعية: Pharmacology, Basic Pharmacology, Clinical Pharmacology and Therapeutics, Clinical Pharmacy and Pharmacy Practice, Pharmaceutical Sciences, Pharmacogenomics, Toxicology (incl. Clinical Toxicology), Pharmacology and Pharmaceutical Sciences not elsewhere classified, IDH1, gliomas, molecular docking, virtual screening, docking-based virtual screening

Relation: https://figshare.com/articles/figure/Image_1_Discovery_of_Novel_IDH1_Inhibitor_Through_Comparative_Structure-Based_Virtual_Screening_tif/13219775

الاتاحة: https://doi.org/10.3389/fphar.2020.579768.s001

المؤلفون: IRACI, NUNZIO, SANCINETO, LUCA, BARRECA, MARIA LETIZIA, MASSARI, SERENA, SABATINI, STEFANO, MANFRONI, GIUSEPPE, CECCHETTI, Violetta, TABARRINI, Oriana

المساهمون: Iraci, Nunzio, Sancineto, Luca, Barreca, MARIA LETIZIA, Massari, Serena, Sabatini, Stefano, Manfroni, Giuseppe, Cecchetti, Violetta, Tabarrini, Oriana

مصطلحات موضوعية: HIV infection, Positive Transcriptional Elongation Factor b (P-TEFb), inhibition of kinase subunit CDK9, docking-based virtual screening, Tat-mediated transactivation, 2-phenylquinazolinones

وصف الملف: STAMPA

Relation: ispartofbook:Book of Abstract; VII meeting-workshop - Nuove Prospettive in Chimica Farmaceutica (NPCF7); firstpage:P6.1; http://hdl.handle.net/11391/1155076

الاتاحة: http://hdl.handle.net/11391/1155076

المؤلفون: Yingda Ye, Qingzhi Gao, X. Dai, Jing Wei

المصدر: Amino Acids

مصطلحات موضوعية: Models, Molecular, Stereochemistry, Clinical Biochemistry, Molecular Conformation, Stacking, Crystallography, X-Ray, Proteomics, Biochemistry, Article, Keywords: Adenosine receptors – A2A AR antagonists – Binding mode – Docking – Pharmacophore – Virtual screening, Structure-Activity Relationship, chemistry.chemical_compound, Animals, Humans, Computer Simulation, Binding site, Virtual screening, Binding Sites, Receptors, Adenosine A2, Chemistry, Organic Chemistry, Computational Biology, Hydrogen Bonding, Xanthine, Combinatorial chemistry, Adenosine receptor, Adenosine A2 Receptor Antagonists, Rats, Docking (molecular), Drug Design, Xanthines, Pharmacophore

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5742109ec3b0a86fced980f46fa9fee5
https://doi.org/10.1007/s00726-007-0604-2

المؤلفون: Bouzidi, Naoual, Deokar, Hemantkumar, Vogrig, Alexandre, Boucherle, Benjamin, Ripoche, Isabelle, Abrunhosa-Thomas, Isabelle, Dorr, Liam, Wattiez, Anne-Sophie, Lian, Lu-Yun, Marin, Philippe, Courteix, Christine, Ducki, Sylvie

المساهمون: Institut de Chimie de Clermont-Ferrand (ICCF), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-SIGMA Clermont (SIGMA Clermont)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), University of Liverpool, Neuro-Dol (Neuro-Dol), Université d'Auvergne - Clermont-Ferrand I (UdA)-Institut National de la Santé et de la Recherche Médicale (INSERM), Institut de Génomique Fonctionnelle (IGF), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)

المصدر: ISSN: 0960-894X ; Bioorganic and Medicinal Chemistry Letters ; https://hal.science/hal-00846217 ; Bioorganic and Medicinal Chemistry Letters, 2013, 23, pp.2624-2627. ⟨10.1016/j.bmcl.2013.02.100⟩.

مصطلحات موضوعية: Docking-based virtual screening, PDZ proteins, Pain, Analgesic activity, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM]

Relation: hal-00846217; https://hal.science/hal-00846217

الاتاحة: https://hal.science/hal-00846217
https://doi.org/10.1016/j.bmcl.2013.02.100

المؤلفون: Sylvie Ducki, Christine Courteix, Alexandre Vogrig, Liam Dorr, Isabelle Abrunhosa-Thomas, Naoual Bouzidi, Lu-Yun Lian, Isabelle Ripoche, Hemantkumar Deokar, Philippe Marin, Anne-Sophie Wattiez, Benjamin Boucherle

المساهمون: Institut de Chimie de Clermont-Ferrand (ICCF), Université Blaise Pascal - Clermont-Ferrand 2 (UBP)-SIGMA Clermont (SIGMA Clermont)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Liverpool, Neuro-Dol (Neuro-Dol), Université d'Auvergne - Clermont-Ferrand I (UdA)-Institut National de la Santé et de la Recherche Médicale (INSERM), Institut de Génomique Fonctionnelle (IGF), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Montpellier 2 - Sciences et Techniques (UM2)-Centre National de la Recherche Scientifique (CNRS)

المصدر: Bioorganic and Medicinal Chemistry Letters
Bioorganic and Medicinal Chemistry Letters, 2013, 23, pp.2624-2627. ⟨10.1016/j.bmcl.2013.02.100⟩
Bioorganic and Medicinal Chemistry Letters, Elsevier, 2013, 23, pp.2624-2627. ⟨10.1016/j.bmcl.2013.02.100⟩

مصطلحات موضوعية: Analgesic activity, Stereochemistry, Clinical Biochemistry, PDZ domain, Pharmaceutical Science, Pain, PDZ Domains, Nerve Tissue Proteins, Docking-based virtual screening, 010402 general chemistry, Ligands, 01 natural sciences, Biochemistry, Receptors, N-Methyl-D-Aspartate, 03 medical and health sciences, chemistry.chemical_compound, Drug Discovery, medicine, Animals, Receptor, Serotonin, 5-HT2A, [SDV.BBM.BC]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Biochemistry [q-bio.BM], Molecular Biology, 030304 developmental biology, 0303 health sciences, Virtual screening, Analgesics, Binding Sites, Chemistry, Ligand, Organic Chemistry, PDZ proteins, 0104 chemical sciences, Rats, SAP90-PSD95 Associated Proteins, Molecular Docking Simulation, Docking (molecular), Drug Design, Hyperalgesia, Quinolines, Molecular Medicine, NMDA receptor, Neuralgia, medicine.symptom, Lead compound, Heteronuclear single quantum coherence spectroscopy

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9a24f4d92c9558939e44ab0a68acaaa
https://pubmed.ncbi.nlm.nih.gov/23545111