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Wyszukujesz frazę ""Structure-Activity Relationship"" wg kryterium: Temat


Tytuł:
Design, synthesis, biological evaluation and QSAR analysis of novel N -substituted benzimidazole derived carboxamides.
Autorzy:
Beč A; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
Mioč M; Division of Molecular Medicine, Ruđer Bošković Institute, Zagreb, Croatia.
Bertoša B; Department of Chemistry, Faculty of Science, University of Zagreb, Zagreb, Croatia.
Kos M; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
Debogović P; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
Kralj M; Division of Molecular Medicine, Ruđer Bošković Institute, Zagreb, Croatia.
Starčević K; Department of Chemistry and Biochemistry, Faculty of Veterinary Medicine, University of Zagreb, Zagreb, Croatia.
Hranjec M; Department of Organic Chemistry, Faculty of Chemical Engineering and Technology, University of Zagreb, Zagreb, Croatia.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 1327-1339.
Typ publikacji:
Journal Article
MeSH Terms:
Antineoplastic Agents*/chemistry
Quantitative Structure-Activity Relationship*
Antioxidants/chemistry ; Antioxidants/pharmacology ; Benzimidazoles/chemistry ; Benzimidazoles/pharmacology ; Cell Proliferation ; Drug Screening Assays, Antitumor ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
Outliers in SAR and QSAR: 4. effects of allosteric protein-ligand interactions on the classical quantitative structure-activity relationships.
Autorzy:
Kim KH; San Marcos, CA, USA. .
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Źródło:
Molecular diversity [Mol Divers] 2022 Dec; Vol. 26 (6), pp. 3057-3092. Date of Electronic Publication: 2022 Feb 22.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Glycogen Phosphorylase*
Ligands ; Models, Molecular ; Structure-Activity Relationship ; Binding Sites
Czasopismo naukowe
Tytuł:
Quantitative Structure-Activity Relationship Analysis of Isosteviol-Related Compounds as Activated Coagulation Factor X (FXa) Inhibitors.
Autorzy:
Gackowski M; Department of Toxicology and Bromatology, Faculty of Pharmacy, L. Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, A. Jurasza 2 Street, PL-85089 Bydgoszcz, Poland.
Szewczyk-Golec K; Department of Medical Biology and Biochemistry, Faculty of Medicine, L. Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, Karłowicza 24 Street, PL-85092 Bydgoszcz, Poland.
Mądra-Gackowska K; Department of Geriatrics, Faculty of Health Sciences, L. Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, Skłodowskiej Curie 9 Street, PL-85094 Bydgoszcz, Poland.
Pluskota R; Department of Toxicology and Bromatology, Faculty of Pharmacy, L. Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, A. Jurasza 2 Street, PL-85089 Bydgoszcz, Poland.
Koba M; Department of Toxicology and Bromatology, Faculty of Pharmacy, L. Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, A. Jurasza 2 Street, PL-85089 Bydgoszcz, Poland.
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Źródło:
Nutrients [Nutrients] 2022 Aug 26; Vol. 14 (17). Date of Electronic Publication: 2022 Aug 26.
Typ publikacji:
Journal Article
MeSH Terms:
Factor X*
Quantitative Structure-Activity Relationship*
Diterpenes, Kaurane ; Humans ; Molecular Structure ; Obesity ; Structure-Activity Relationship
Czasopismo naukowe
Tytuł:
Exploring biological efficacy of novel benzothiazole linked 2,5-disubstituted-1,3,4-oxadiazole hybrids as efficient α-amylase inhibitors: Synthesis, characterization, inhibition, molecular docking, molecular dynamics and Monte Carlo based QSAR studies.
Autorzy:
Duhan M; Department of Chemistry, Kurukshetra University Kurukshetra, Haryana, -136119, India.
Kumar P; Department of Chemistry, Kurukshetra University Kurukshetra, Haryana, -136119, India. Electronic address: .
Sindhu J; Department of Chemistry, COBS&H, CCS Haryana Agricultural University, Hisar, Haryana, -125004, India.
Singh R; Department of Chemistry, Kurukshetra University Kurukshetra, Haryana, -136119, India.
Devi M; Department of Chemistry, Kurukshetra University Kurukshetra, Haryana, -136119, India.
Kumar A; Department of Pharmaceutical Sciences, Guru Jambheshwar University of Science and Technology, Hisar, Haryana, 125001, India.
Kumar R; Department of Chemistry, Kurukshetra University Kurukshetra, Haryana, -136119, India.
Lal S; Department of Chemistry, Kurukshetra University Kurukshetra, Haryana, -136119, India.
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Źródło:
Computers in biology and medicine [Comput Biol Med] 2021 Nov; Vol. 138, pp. 104876. Date of Electronic Publication: 2021 Sep 17.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Benzothiazoles ; Humans ; Molecular Docking Simulation ; Oxadiazoles/pharmacology ; Structure-Activity Relationship ; alpha-Amylases/metabolism
Czasopismo naukowe
Tytuł:
Modeling Structure-Activity Relationship of AMPK Activation.
Autorzy:
Drewe J; Medical Department, Max Zeller Söhne AG, CH-8590 Romanshorn, Switzerland.
Küsters E; Independent Researcher, D-79427 Eschbach, Germany.
Hammann F; Clinical Pharmacology and Toxicology, Department of General Internal Medicine, Inselspital University Hospital, CH-3012 Bern, Switzerland.
Kreuter M; Medical Department, Max Zeller Söhne AG, CH-8590 Romanshorn, Switzerland.
Boss P; Max Delbrück Center for Molecular Medicine in the Helmholtz Association, D-13125 Berlin, Germany.
Schöning V; Clinical Pharmacology and Toxicology, Department of General Internal Medicine, Inselspital University Hospital, CH-3012 Bern, Switzerland.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2021 Oct 28; Vol. 26 (21). Date of Electronic Publication: 2021 Oct 28.
Typ publikacji:
Journal Article
MeSH Terms:
Models, Theoretical*
Quantitative Structure-Activity Relationship*
AMP-Activated Protein Kinases/*chemistry
AMP-Activated Protein Kinases/metabolism ; Algorithms ; Deep Learning ; Enzyme Activation ; Humans ; Machine Learning ; ROC Curve ; Reproducibility of Results ; Structure-Activity Relationship ; Support Vector Machine
Czasopismo naukowe
Tytuł:
Alvascience: A New Software Suite for the QSAR Workflow Applied to the Blood-Brain Barrier Permeability.
Autorzy:
Mauri A; Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy.
Bertola M; Alvascience Srl, Via Giuseppe Parini, 35, 23900 Lecco, Italy.
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Źródło:
International journal of molecular sciences [Int J Mol Sci] 2022 Oct 25; Vol. 23 (21). Date of Electronic Publication: 2022 Oct 25.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Blood-Brain Barrier*
Workflow ; Permeability ; Software
Czasopismo naukowe
Tytuł:
Construction of a prediction model for drug removal rate in hemodialysis based on chemical structures.
Autorzy:
Nishikiori K; Department of Medical Molecular Informatics, Meiji Pharmaceutical University, 2-522-1Kiyose-shi, Tokyo, Noshio, 204-858, Japan.; Meiji Pharmaceutical University Pharmacy, 1-3-6 Glanz Bldg 1F Higashikurume-si, TokyoHontyou, 203-0053, Japan.
Tanaka K; Higashikurume Ekimae Clinic, 1-3-6 Glanz Bldg 2F Higashikurume-si, TokyoHontyou, 203-0053, Japan.
Uesawa Y; Department of Medical Molecular Informatics, Meiji Pharmaceutical University, 2-522-1Kiyose-shi, Tokyo, Noshio, 204-858, Japan. .
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Źródło:
Molecular diversity [Mol Divers] 2022 Oct; Vol. 26 (5), pp. 2647-2657. Date of Electronic Publication: 2022 Jan 01.
Typ publikacji:
Journal Article
MeSH Terms:
Neural Networks, Computer*
Quantitative Structure-Activity Relationship*
Humans ; Least-Squares Analysis ; Renal Dialysis
Czasopismo naukowe
Tytuł:
Developing a Naïve Bayesian Classification Model with PI3Kγ structural features for virtual screening against PI3Kγ: Combining molecular docking and pharmacophore based on multiple PI3Kγ conformations.
Autorzy:
Jiang Y; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China.
Xiong W; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China.
Jia L; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China.
Xu L; Institute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou, 213001, China.
Cai Y; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China.
Chen Y; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China.
Jin J; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China.
Gao M; Department of Laboratory Medicine, The Affiliated Wuxi No.2 People's Hospital of Nanjing Medical University, Wuxi, Jiangsu, 214000, China; Affiliated Wuxi Clinical College of Nantong University, Wuxi, Jiangsu, 214000, China. Electronic address: .
Zhu J; School of Life Sciences and Health Engineering, Jiangnan University, Wuxi, Jiangsu, 214122, China. Electronic address: .
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Źródło:
European journal of medicinal chemistry [Eur J Med Chem] 2022 Dec 15; Vol. 244, pp. 114824. Date of Electronic Publication: 2022 Oct 04.
Typ publikacji:
Journal Article
MeSH Terms:
Phosphatidylinositol 3-Kinase*
Quantitative Structure-Activity Relationship*
Molecular Docking Simulation ; Bayes Theorem ; Reproducibility of Results ; Phosphoinositide-3 Kinase Inhibitors/pharmacology ; Catalytic Domain ; Ligands
Czasopismo naukowe
Tytuł:
Defining the structure-activity relationship for a novel class of allosteric MKP5 inhibitors.
Autorzy:
Gannam ZTK; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, 06520, USA.
Jamali H; Department of Chemistry, Yale University School of Medicine, New Haven, CT, 06520, USA.
Kweon OS; Department of Chemistry, Yale University School of Medicine, New Haven, CT, 06520, USA.
Herrington J; Yale Center for Molecular Discovery, Yale University School of Medicine, New Haven, CT, 06520, USA.
Shillingford SR; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, 06520, USA.
Papini C; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, 06520, USA.
Gentzel E; Department of Chemistry, Yale University School of Medicine, New Haven, CT, 06520, USA.
Lolis E; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, 06520, USA. Electronic address: .
Bennett AM; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, 06520, USA; Program in Integrative Cell Signaling and Neurobiology of Metabolism, Department of Comparative Medicine, Yale University School of Medicine, New Haven, CT, 06520, USA. Electronic address: .
Ellman JA; Department of Chemistry, Yale University School of Medicine, New Haven, CT, 06520, USA. Electronic address: .
Anderson KS; Department of Pharmacology, Yale University School of Medicine, New Haven, CT, 06520, USA; Department of Molecular Biophysics and Biochemistry, Yale University School of Medicine, New Haven, CT, 06520, USA. Electronic address: .
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Źródło:
European journal of medicinal chemistry [Eur J Med Chem] 2022 Dec 05; Vol. 243, pp. 114712. Date of Electronic Publication: 2022 Sep 02.
Typ publikacji:
Journal Article
MeSH Terms:
Structure-Activity Relationship*
Czasopismo naukowe
Tytuł:
Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction.
Autorzy:
Lanevskij K; VšĮ 'Aukštieji algoritmai', A.Mickevičiaus 29, LT-08117, Vilnius, Lithuania. .; ACD/Labs, Inc, 8 King Street East, Suite 107, M5C 1B5, Toronto, ON, Canada. .
Didziapetris R; VšĮ 'Aukštieji algoritmai', A.Mickevičiaus 29, LT-08117, Vilnius, Lithuania.; ACD/Labs, Inc, 8 King Street East, Suite 107, M5C 1B5, Toronto, ON, Canada.
Sazonovas A; VšĮ 'Aukštieji algoritmai', A.Mickevičiaus 29, LT-08117, Vilnius, Lithuania.; ACD/Labs, Inc, 8 King Street East, Suite 107, M5C 1B5, Toronto, ON, Canada.
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Źródło:
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2022 Dec; Vol. 36 (12), pp. 837-849. Date of Electronic Publication: 2022 Oct 28.
Typ publikacji:
Journal Article
MeSH Terms:
Ether-A-Go-Go Potassium Channels*/chemistry
Ether-A-Go-Go Potassium Channels*/metabolism
Quantitative Structure-Activity Relationship*
Potassium Channel Blockers/pharmacology ; Potassium Channel Blockers/chemistry ; Ligands ; Databases, Factual
Czasopismo naukowe
Tytuł:
Synthesis, QSAR modeling, and molecular docking of novel fused 7-deazaxanthine derivatives as adenosine A 2A receptor antagonists.
Autorzy:
Muzychka LV; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Verves EV; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.; Enamine Ltd, Kyiv, Ukraine.
Yaremchuk IO; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Zinchenko AM; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Shishkina SV; Department of X-ray Diffraction Studies and Quantum Chemistry, STC 'Institute for Single Crystals', NAS of Ukraine, Kharkiv, Ukraine.
Semenyuta IV; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Hodyna DM; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Metelytsia LO; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Kovalishyn V; Department of Medical and Biological Researches, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
Smolii OB; Department of Chemistry of Natural Compounds, V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry, NAS of Ukraine, Kyiv, Ukraine.
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Źródło:
Chemical biology & drug design [Chem Biol Drug Des] 2022 Dec; Vol. 100 (6), pp. 1025-1032. Date of Electronic Publication: 2021 Oct 19.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Receptor, Adenosine A2A*
Molecular Docking Simulation ; Adenosine ; Adenosine A2 Receptor Antagonists/pharmacology
Czasopismo naukowe
Tytuł:
Interface inhibitory action on Interleukin-1β using selected anti-inflammatory compounds to mitigate the depression: A computational investigation.
Autorzy:
Sardar M; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Zia K; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Ashraf S; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Malik HN; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan. Electronic address: .
Jabeen A; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Khan KM; H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
Ul-Haq Z; Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan. Electronic address: .
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Źródło:
Computational biology and chemistry [Comput Biol Chem] 2022 Dec; Vol. 101, pp. 107774. Date of Electronic Publication: 2022 Sep 20.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Depression*
Molecular Docking Simulation ; Interleukin-1beta ; Molecular Dynamics Simulation ; Ligands ; Anti-Inflammatory Agents/pharmacology
Czasopismo naukowe
Tytuł:
Synthesis, molecular modelling and QSAR study of new N- phenylacetamide-2-oxoindole benzensulfonamide conjugates as carbonic anhydrase inhibitors with antiproliferative activity.
Autorzy:
Said MF; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Cairo University, Cairo, Egypt.
George RF; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Cairo University, Cairo, Egypt.
Petreni A; Department of NEUROFARBA, Section of Pharmaceutical and Nutraceutical Sciences, University of Florence, Florence, Italy.
Supuran CT; Department of NEUROFARBA, Section of Pharmaceutical and Nutraceutical Sciences, University of Florence, Florence, Italy.
Mohamed NM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Modern University for Technology and Information MTI, Cairo, Egypt.
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Źródło:
Journal of enzyme inhibition and medicinal chemistry [J Enzyme Inhib Med Chem] 2022 Dec; Vol. 37 (1), pp. 701-717.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Acetanilides/*pharmacology
Antineoplastic Agents/*pharmacology
Carbonic Anhydrase Inhibitors/*pharmacology
Carbonic Anhydrases/*metabolism
Indoles/*pharmacology
Sulfonamides/*pharmacology
Acetanilides/chemical synthesis ; Acetanilides/chemistry ; Antineoplastic Agents/chemical synthesis ; Antineoplastic Agents/chemistry ; Carbonic Anhydrase Inhibitors/chemical synthesis ; Carbonic Anhydrase Inhibitors/chemistry ; Cell Line, Tumor ; Cell Proliferation/drug effects ; Cell Survival/drug effects ; Dose-Response Relationship, Drug ; Drug Screening Assays, Antitumor ; Humans ; Indoles/chemical synthesis ; Indoles/chemistry ; Isoenzymes/antagonists & inhibitors ; Isoenzymes/metabolism ; Models, Molecular ; Molecular Structure ; Sulfonamides/chemical synthesis ; Sulfonamides/chemistry
Czasopismo naukowe
Tytuł:
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.
Autorzy:
Soares TA; Department of Chemistry, University of São Paulo, Ribeirão Preto 055508-090, Brazil.; Hylleraas Centre for Quantum Molecular Sciences, University of Oslo, Oslo 0315, Norway.
Nunes-Alves A; Institute of Chemistry, Technische Universität Berlin, Berlin 10623, Germany.
Mazzolari A; Department of Pharmaceutical Sciences, University of Milan, Via Mangiagalli 25, Milan I-20133, Italy.
Ruggiu F; Insitro Inc., 279 East Grand Avenue, South San Francisco 94080, California, United States.
Wei GW; Department of Mathematics, Michigan State University, East Lansing 48824, Michigan, United States.
Merz K; Department of Chemistry, Michigan State University, East Lansing 48824, Michigan, United States.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Nov 28; Vol. 62 (22), pp. 5317-5320.
Typ publikacji:
Editorial
MeSH Terms:
Quantitative Structure-Activity Relationship*
Machine Learning*
Models, Molecular
Opinia redakcyjna
Tytuł:
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.
Autorzy:
Bort W; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France.
Mazitov D; Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008 Kazan, Russia.
Horvath D; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France.
Bonachera F; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France.
Lin A; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France.
Marcou G; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France.
Baskin I; Department of Material Science and Engineering, Technion─Israel Institute of Technology, 3200003 Haifa, Israel.
Madzhidov T; Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008 Kazan, Russia.
Varnek A; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Nov 28; Vol. 62 (22), pp. 5471-5484. Date of Electronic Publication: 2022 Nov 04.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Molecular Docking Simulation
Czasopismo naukowe
Tytuł:
Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches.
Autorzy:
Cabrera N; Department of Biomedical Engineering, Texas A&M University, College Station, TX, 77843, USA.
Cuesta SA; Department of Chemistry, Manchester Institute of Biotechnology, The University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK.; Instituto de Simulación Computacional (ISC-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, 170901, Quito, Ecuador.
Mora JR; Instituto de Simulación Computacional (ISC-USFQ), Departamento de Ingeniería Química, Universidad San Francisco de Quito, Diego de Robles y Vía Interoceánica, 170901, Quito, Ecuador. .
Paz JL; Departamento Académico de Química Inorgánica, Facultad de Química e Ingeniería Química, Universidad Nacional Mayor de San Marcos, Lima, Perú.
Márquez EA; Grupo de Investigaciones en Química y Biología, Departamento de Química y Biología, Facultad de Ciencias Básicas, Universidad del Norte, Carrera 51B, Km 5, Vía Puerto Colombia, 081007, Barranquilla, Colombia. .
Espinoza-Montero PJ; Escuela de Ciencias Químicas, Pontificia Universidad Católica del Ecuador, 17012184, Quito, Ecuador.
Marrero-Ponce Y; Grupo de Medicina Molecular y Traslacional (MeM&T), Escuela de Medicina, Colegio de Ciencias de la Salud (COCSA), Universidad San Francisco de Quito (USFQ), Edificio de Especialidades Médicas, Diego de Robles y Vía Interoceánica, 170157, Quito, Pichincha, Ecuador.; Departamento de Ciencias de la Computación, Centro de Investigación Científica y de Educación Superior de Ensenada (CICESE), Ensenada, México.
Pérez N; Colegio de Ciencias e Ingenierías 'El Politécnico', Universidad San Francisco de Quito (USFQ), 170901, Quito, Ecuador.
Contreras-Torres E; CAM - Basque Center for Applied Mathematics, Mazarredo 14, 48009, Bilbao, Basque Country, Spain.
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Źródło:
Scientific reports [Sci Rep] 2022 Nov 19; Vol. 12 (1), pp. 19969. Date of Electronic Publication: 2022 Nov 19.
Typ publikacji:
Journal Article
MeSH Terms:
Molecular Dynamics Simulation*
Quantitative Structure-Activity Relationship*
Molecular Docking Simulation ; Alcohol Oxidoreductases
Czasopismo naukowe
Tytuł:
Structure-Activity Relationship Studies Based on 3D-QSAR CoMFA/CoMSIA for Thieno-Pyrimidine Derivatives as Triple Negative Breast Cancer Inhibitors.
Autorzy:
Kim JH; Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon 21983, Republic of Korea.
Jeong JH; Yonsei Institute of Pharmaceutical Sciences, College of Pharmacy, Yonsei University, Incheon 21983, Republic of Korea.
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Źródło:
Molecules (Basel, Switzerland) [Molecules] 2022 Nov 17; Vol. 27 (22). Date of Electronic Publication: 2022 Nov 17.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Triple Negative Breast Neoplasms*/drug therapy
Humans ; Models, Molecular
Czasopismo naukowe
Tytuł:
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches.
Autorzy:
Huo D; State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China.
Wang S; State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China.
Kong Y; State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China.
Qin Z; State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China.
Yan A; State Key Laboratory of Chemical Resource Engineering, College of Life Science and Technology, Beijing University of Chemical Technology, Beijing 100029, China.
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Źródło:
Journal of chemical information and modeling [J Chem Inf Model] 2022 Nov 14; Vol. 62 (21), pp. 5149-5164. Date of Electronic Publication: 2021 Dec 21.
Typ publikacji:
Journal Article; Research Support, Non-U.S. Gov't
MeSH Terms:
Protein Kinase Inhibitors*/chemistry
Quantitative Structure-Activity Relationship*
ErbB Receptors/chemistry ; Ligands ; Cell Proliferation ; Molecular Docking Simulation
Czasopismo naukowe
Tytuł:
5D-QSAR studies of 1H-pyrazole derivatives as EGFR inhibitors.
Autorzy:
Qin D; Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, Nanchang, 330006, China.
Zeng X; Jiangxi Provincial Drug Administration, Nanchang, 330006, China.
Zhao T; Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, Nanchang, 330006, China.
Cai B; Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, Nanchang, 330006, China.
Yang B; Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, Nanchang, 330006, China.
Tu G; Department of Medicinal Chemistry, School of Pharmaceutical Science, Nanchang University, Nanchang, 330006, China. .
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Źródło:
Journal of molecular modeling [J Mol Model] 2022 Nov 07; Vol. 28 (12), pp. 379. Date of Electronic Publication: 2022 Nov 07.
Typ publikacji:
Journal Article
MeSH Terms:
Quantitative Structure-Activity Relationship*
Protein Kinase Inhibitors*/pharmacology
Protein Kinase Inhibitors*/chemistry
ErbB Receptors ; Pyrazoles/pharmacology
Czasopismo naukowe
Tytuł:
Molecular engineering and activity improvement of acetylcholinesterase inhibitors: Insights from 3D-QSAR, docking, and molecular dynamics simulation studies.
Autorzy:
Gao W; School of Chemistry and Chemical Engineering, University of Jinan, Jinan, Shandong, 250022, PR China.
Ma X; School of Chemistry and Chemical Engineering, University of Jinan, Jinan, Shandong, 250022, PR China.
Yang H; School of Chemistry and Chemical Engineering, University of Jinan, Jinan, Shandong, 250022, PR China.
Luan Y; Department of Pharmaceutics, Key Laboratory of Chemical Biology (Ministry of Education), School of Pharmaceutical Sciences, Cheeloo College of Medicine, Shandong University, Jinan, Shandong, 250012, China.
Ai H; School of Chemistry and Chemical Engineering, University of Jinan, Jinan, Shandong, 250022, PR China. Electronic address: chm_.
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Źródło:
Journal of molecular graphics & modelling [J Mol Graph Model] 2022 Nov; Vol. 116, pp. 108239. Date of Electronic Publication: 2022 Jun 02.
Typ publikacji:
Journal Article
MeSH Terms:
Cholinesterase Inhibitors*/chemistry
Quantitative Structure-Activity Relationship*
Acetylcholinesterase/chemistry ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Reproducibility of Results ; Rivastigmine/pharmacology
Czasopismo naukowe

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