Relevant bibliographies by topics / 20-QSAR

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  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers

Academic literature on the topic '20-QSAR'

Author: Grafiati
Published: 5 June 2025
Last updated: 1 August 2025

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Journal articles on the topic "20-QSAR"

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KHAN, MAJID SHABBIR, ZIYAUL HAQUE, AVISH D. MARU, and S. SURANA SANTOSH. "DEVELOPMENT OF 2D AND 3D QSAR MODELS OF THIAZOLE DERIVATIVES FOR ANTIMICROBIAL ACTIVITY." International Journal of Pharmaceutical Sciences and Drug Research 14, no. 02 (2020): 164–70. http://dx.doi.org/10.25004/ijpsdr.2022.140202.

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A series of 20 molecules of Aryl Thiazole derivatives reported in literature Khan M S et al (2009) were used for development of 2D and 3D QSAR models. The data set of 20 molecules were divided into training and test set in the ratio of 70:30, The biological activity was converted to logarithmic scale (pIC50) in mathematical operation mode of the software. The statistically significant 2D-QSAR models for G+ inhibition activity are r2 =0.9521 and q2 = 0.8619 and 3D QSAR results for internal (q2 = 0.8283,) and external (predictive r2 = 0.4868,) validation criteria. Thus, 3D QSAR models showed tha
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LU, Ai-jun, Zhen-shan ZHANG, Ming-yue ZHENG, Han-jun ZOU, Xiao-min LUO, and Hua-liang JIANG. "3D-QSAR study of 20 (S)-camptothecin analogs." Acta Pharmacologica Sinica 28, no. 2 (2007): 307–14. http://dx.doi.org/10.1111/j.1745-7254.2007.00477.x.

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Pawar, Smita J., Dhanashri Zope, and Amol P. Kale. "In-silico Studies of Heterocyclic Benzoxazole Derivatives as an Anticancer Agent: Molecular Docking, 2D and 3D QSAR." International Journal of Pharmaceutical Sciences and Drug Research 15, no. 06 (2023): 780–88. http://dx.doi.org/10.25004/ijpsdr.2023.150612.

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In-silico molecular docking studies and QSAR study of benzoxazole derivatives synthesized by Kakkar et al. was done. Comparative studies of docking of 5-flurouracil and 20 compounds revealed considerable interactions, indicating the affinity of newly synthesized compounds for thymidylate synthase. The statistically significant 2D-QSAR models were developed using a molecular design suite (VLifeMDS 4.6). The study was performed with 20 compounds (data set) using sphere exclusion (SE) algorithm, random selection and manual selection methods used for the division of the data set into training and
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Li, Min-Jie, Chen Jiang, Ming-Zong Li, and Tian-Pa You. "QSAR studies of 20(S)-camptothecin analogues as antitumor agents." Journal of Molecular Structure: THEOCHEM 723, no. 1-3 (2005): 165–70. http://dx.doi.org/10.1016/j.theochem.2005.03.001.

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Sawant, Ramesh L., Prashant D. Lanke, and Jyoti B. Wadekar. "Tyrosinase Inhibitory Activity, 3D QSAR, and Molecular Docking Study of 2,5-Disubstituted-1,3,4-Oxadiazoles." Journal of Chemistry 2013 (2013): 1–7. http://dx.doi.org/10.1155/2013/849782.

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In continuation with our research program, in search of potent enzyme tyrosinase inhibitor, a series of synthesized 2,5-disubstituted 1,3,4-oxadiazoles have been evaluated for enzyme tyrosinase inhibitory activity. Subsequently, 3D QSAR and docking studies were performed to find optimum structural requirements for potent enzyme tyrosinase inhibitor from this series. The synthesized 20 compounds of 2,5-disubstituted-1,3,4-oxadiazole series were screened for mushroom tyrosinase inhibitory activity at various concentrations by enzyme inhibition assay. The percentage enzyme inhibition was calculat
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Kirstgen, Michael, Simon Franz Müller, Kira Alessandra Alicia Theresa Lowjaga, et al. "Identification of Novel HBV/HDV Entry Inhibitors by Pharmacophore- and QSAR-Guided Virtual Screening." Viruses 13, no. 8 (2021): 1489. http://dx.doi.org/10.3390/v13081489.

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The hepatic bile acid transporter Na+/taurocholate co-transporting polypeptide (NTCP) was identified in 2012 as the high-affinity hepatic receptor for the hepatitis B and D viruses (HBV/HDV). Since then, this carrier has emerged as promising drug target for HBV/HDV virus entry inhibitors, but the synthetic peptide Hepcludex® of high molecular weight is the only approved HDV entry inhibitor so far. The present study aimed to identify small molecules as novel NTCP inhibitors with anti-viral activity. A ligand-based bioinformatic approach was used to generate and validate appropriate pharmacophor
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Santos, Kelton L. B. dos, Jorddy N. Cruz, Luciane B. Silva, et al. "Identification of Novel Chemical Entities for Adenosine Receptor Type 2A Using Molecular Modeling Approaches." Molecules 25, no. 5 (2020): 1245. http://dx.doi.org/10.3390/molecules25051245.

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Adenosine Receptor Type 2A (A2AAR) plays a role in important processes, such as anti-inflammatory ones. In this way, the present work aimed to search for compounds by pharmacophore-based virtual screening. The pharmacokinetic/toxicological profiles of the compounds, as well as a robust QSAR, predicted the binding modes via molecular docking. Finally, we used molecular dynamics to investigate the stability of interactions from ligand-A2AAR. For the search for A2AAR agonists, the UK-432097 and a set of 20 compounds available in the BindingDB database were studied. These compounds were used to ge
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Hansch, Corwin, and Rajeshwar P Verma. "20-(S)-Camptothecin Analogues as DNA Topoisomerase I Inhibitors: A QSAR Study." ChemMedChem 2, no. 12 (2007): 1807–13. http://dx.doi.org/10.1002/cmdc.200700138.

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Sawant, Ramesh L., and Prashant D. Lanke. "Microwave Assisted Synthesis and 3D QSAR Analysis of Analgesic Oxadiazoles." International Journal of Drug Design and Discovery 1, no. 4 (2024): 336–44. https://doi.org/10.37285/ijddd.1.4.8.

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In present work we report design, synthesis and evaluation of the analgesic activity of new 2, 5-disubstituted1, 3, 4-oxadiazoles. An ecofriendly method for the conversion of substituted benzoic acid hydrazides to 2, 5-disubstituted1, 3, 4-oxadiazoles in the presence of phosphorous oxychloride under the influence of microwave irradiation and conventional route has been described. The structures of oxadiazoles formed were confirmed by elemental and spectral analysis. In comparison with conventional microwave assisted method is simple, rapid and efficient. The title compounds were tested for ana
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Arief, Ihsanul, Ria Armunanto, and Bambang Setiaji. "STUDY ON ANTI-HIV ACTIVITY OF DIARYLANILINE DERIVATIVES USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR)." Indonesian Journal of Chemistry 13, no. 2 (2013): 129–35. http://dx.doi.org/10.22146/ijc.21295.

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Study on anti-HIV activity of diarylaniline derivative compounds by using quantitative structure-activity relationship (QSAR) has been done. The compounds structure and their anti-HIV activities were obtained from literature. Molecular and electronic parameters were calculated by Austin Model 1 (AM1), Parameterized Model 3 (PM3), Hartree-Fock (HF), and density functional theory (DFT) methods. QSAR analysis was performed using multilinear regression method. The result shows that HF method can produce the best model as follows:log EC50 = 46.418 + (99.360 × qC4) - (67.189 × qC9) - (278.869 × qC15
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Dissertations / Theses on the topic "20-QSAR"

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Athri, Prashanth. "Application of Computer-Aided Drug Discovery Methodologies Towards the Rational Design of Drugs Against Infectious Diseases." Digital Archive @ GSU, 2008. http://digitalarchive.gsu.edu/chemistry_diss/20.

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Computer-aided drug discovery involves the application of computer science and programming to solve chemical and biological problems. Specifically, the QSAR (Quantitative Structure Activity Relationships) methodology is used in drug development to provide a rational basis of drug synthesis, rather than a trial and error approach. Molecular dynamics (MD) studies focus on investigating the details of drug-target interactions to elucidate various biophysical characteristics of interest. Infectious diseases like Trypanosoma brucei rhodesiense (TBR) and P. falciparum (malaria) are responsible for m
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Rummey, Christian. "3D-QSAR-Untersuchungen an antimalaria-aktiven Naphthylisochinolin-Alkaloiden." Doctoral thesis, 2002. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-4599.

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Aufbauend auf einen Datensatz von etwa 70 antimalaria-aktiven Verbindungen wurde mit Hilfe des CoMSIA-Verfahrens ein QSAR(Qantitative Structure Activity Relationship)-Modell erstellt, das in der Lage ist antiplasmodiale Aktivitäten von Verbindungen aus der Substanzklasse der Naphthylisochinolin-Alkaloide vorherzusagen. Da die behandelten Strukturen ein sehr kompliziertes konformatives Verhalten aufweisen, mussten für ein möglichst flexibles Alignment (unter Verwendung von FLEXS und GASP) eigene Abläufe entwickelt werden, die schließlich weitestgehend automatisiert werden konnten. Das erstellte
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Scheiber, Josef Heinrich. "Entwicklung, Validierung und Anwendung einer interpretierbaren und alignment-freien 4D-QSAR Methodik." Doctoral thesis, 2006. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-21273.

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Die vorliegende Arbeit beschreibt die Entwicklung, Validierung und erfolgreiche Anwendung der interpretierbaren 4D-QSAR Methodik xMaP. Die neue Methode benötigt weder die Auswahl des vermuteten bioaktiven Konformers noch eine Überlagerung der Moleküle im Raum, sie ist also alignment-frei. xMaP ist invariant gegenüber Rotation, Translation und kodiert die Flexibilität der Moleküle. Dadurch wird der Einfluss durch den Benutzer praktisch ausgeschaltet<br>This thesis describes the development, validation and successful application of the interpretable 4D-QSAR technique xMaP. The novel method does
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Stiefl, Nikolaus Johannes. "Entwicklung, Validierung und Anwendung einer neuen translations- und rotationsinvarianten 3D-QSAR-Methodik." Doctoral thesis, 2004. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-8230.

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Die vorliegende Arbeit beschreibt die Entwicklung und Validierung der neuartigen 3D-QSAR Technik Mapping Property Distributions of Molecular Surfaces (MaP). Die Methode ist gegenüber Translation und Rotation invariant, d. h. eine Überlagerung der Moleküle, wie sie zum Beispiel für CoMFA nötig ist, entfällt. MaP basiert auf der Charakterisierung der Moleküle nach ihrer Fähigkeit Wasserstoffbrücken auszubilden, sowie ihrer Hydrophobie / Hydrophilie. Dabei werden jedoch nicht nur die atombasierten Eigenschaften, sondern auch die Oberflächeneigenschaften der Moleküle zur Charakterisierung genutzt.
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Bischof, Sebastian Klaus. "Qsar-geleitete Synthese von strukturell vereinfachten antiplasmodialen Naphthylisochinolinen und Synthese von antiprotozoischen Arylchinolinium-Salzen." Doctoral thesis, 2012. https://nbn-resolving.org/urn:nbn:de:bvb:20-opus-76601.

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Die Malaria und andere Infektionskrankheiten sind immer noch die Haupttodesursache in Entwicklungsländern. Durch das jahrzehntelange Versäumnis, neue Wirkstoffe zu entwickeln, und durch die rasante Ausbreitung von Resistenzen gegen herkömmliche Medikamente sind in vielen Regionen der Erde besorgniserregende Zahlen über Neuinfektionen und Todesfälle zu beobachten. Die Suche nach neuen Wirkstoffen ist daher dringend erforderlich und die Hauptaufgabe des Sonderforschungsbereichs 630 an der Universität Würzburg. An diesem interdisziplinären Projekt beteiligt sich unsere Forschungsgruppe vor allem
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Books on the topic "20-QSAR"

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M, Hermens Joop L., and Opperhuizen Antoon, eds. QSAR in environmental toxicology--IV: Proceedings of the Fourth International Workshop, Veldhoven, The Netherlands, 16-20 September 1990. Elsevier, 1991.

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Book chapters on the topic "20-QSAR"

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"Free Energy Calculation: Extensive Sampling and Simplied Models." In Three Dimensional QSAR. CRC Press, 2010. http://dx.doi.org/10.1201/b10419-20.

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"DARC Site Topological Correlations: Ordered Structural Descriptors and Property Evaluation." In Topological Indices and Related Descriptors in QSAR and QSPAR. CRC Press, 2000. http://dx.doi.org/10.1201/9781482296945-20.

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"QSAR Studies on Dihydrofolate Reductase Enzyme: From Model to Biological Activity." In Chemometrics Applications and Research. Apple Academic Press, 2016. http://dx.doi.org/10.1201/b19853-20.

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Conference papers on the topic "20-QSAR"

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Ragno, Rino, and Alessio Ragno. "db.3d-qsar.com. The first 3D QSAR models database." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.051r.

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Field-Based Three-Dimensiona Quantitative Strucutere-Activity Relationships (FB 3D QSAR) comprise computational approaches used in drug design and molecular modeling to analyze the relationship between the three-dimensional structure of a list of molecules (described by molecular interaction fields) and their associated biological activities (BAs). It aims to understand how different structural features of the molecules contribute to enhancing or lowering the biological potency. The process of FB 3D QSAR involves several steps. First, a dataset of structurally diverse molecules with known BAs
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Du, Zhenjiao, and Yonghui Li. "Quantitative Structure-activity Relationship Study on Antioxidant Dipeptides." In 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/cpyc1755.

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Antioxidative peptides have attracted increasing interest of researchers and consumers. Compared to wet chemistry methods, quantitative structure-activity relationship (QSAR) analysis as a in silicon method can be more efficient and cost effective and has been successfully applied to activity prediction of angiotensin I-converting enzyme inhibitory activity and bitterness of peptides. However, there are only few QSAR studies on antioxidative activity, particularly for dipeptides which have demonstrated ideal absorption ability in intestinal compared to larger peptides. This study aimed to cond
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Fan, Ying, Xiaojun Wang та Chao Wang. "Building Random Forest QSAR Models for Affinity Identification of 14-3-3 ζ with Optimized Parameters". У ICBBS '20: 2020 9th International Conference on Bioinformatics and Biomedical Science. ACM, 2020. http://dx.doi.org/10.1145/3431943.3431951.

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Chiewvanichakorn, Rachaya, Chenxi Wang, Zhe Zhang, Aleksandar Shurbevski, Hiroshi Nagamochi, and Tatsuya Akutsu. "A Method for the Inverse QSAR/QSPR Based on Artificial Neural Networks and Mixed Integer Linear Programming." In ICBBB '20: 2020 10th International Conference on Bioscience, Biochemistry and Bioinformatics. ACM, 2020. http://dx.doi.org/10.1145/3386052.3386054.

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Crisan, Luminita, Ana Borota, and Simona Funar-Timofei. "LIGAND-BASED PHARMACOPHORE MODEL AND QSAR STUDIES ON HERBICIDES TARGETING PHOTOSYSTEM II FROM CHLAMYDOMONAS REINHARDTII." In The 20th International Electronic Conference on Synthetic Organic Chemistry. MDPI, 2016. http://dx.doi.org/10.3390/ecsoc-20-e020.

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