Littérature scientifique sur le sujet « DOCKING SCORE »
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Articles de revues sur le sujet "DOCKING SCORE"
Kumar, Harsh, Aastha Sharma, Davinder Kumar, Minakshi Gupta Marwaha et Rakesh Kumar Marwaha. « 3-(Substituted Aryl/alkyl)-5-((E)-4-((E)-(Substituted Aryl/alkyl)methyl)benzylidene) thiazolidin-2,4-dione Molecules : Design, ADME Studies and Molecular Docking Analysis as Potential Antimicrobial and Antiproliferative Agents ». Asian Journal of Chemistry 34, no 9 (2022) : 2393–405. http://dx.doi.org/10.14233/ajchem.2022.23927.
Texte intégralChoi, Jieun, et Juyong Lee. « V-Dock : Fast Generation of Novel Drug-like Molecules Using Machine-Learning-Based Docking Score and Molecular Optimization ». International Journal of Molecular Sciences 22, no 21 (27 octobre 2021) : 11635. http://dx.doi.org/10.3390/ijms222111635.
Texte intégralPamungkas, Tri Setyo, et Rosario Trijuliamos Manalu. « STUDI IN SILICO SENYAWA AKTIF ASAM JAWA (Tamarindus indica L.) SEBAGAI ANTIDIABETES MELALUI INHIBISI PROTEIN TYROSINE PHOSPHATASE ». Jurnal Ilmiah Ibnu Sina (JIIS) : Ilmu Farmasi dan Kesehatan 8, no 1 (31 mars 2023) : 134–44. http://dx.doi.org/10.36387/jiis.v8i1.1282.
Texte intégralPratama, Mohammad Rizki Fadhil, Hadi Poerwono et Siswandono Siswodihardjo. « Introducing a two‐dimensional graph of docking score difference vs. similarity of ligand‐receptor interactions ». Indonesian Journal of Biotechnology 26, no 1 (30 mars 2021) : 54. http://dx.doi.org/10.22146/ijbiotech.62194.
Texte intégralRizma, Baiq Ressa Puspita, Yek Zen Mubarok, Dian Fathita Dwi Lestari et Agus Dwi Ananto. « Molecular Study of Antiviral Compound of Indonesian Herbal Medicine as 3CLpro and PLpro Inhibitor in SARS-COV-2 ». Acta Chimica Asiana 4, no 2 (29 octobre 2021) : 127–34. http://dx.doi.org/10.29303/aca.v4i2.74.
Texte intégralMateev, Emilio Viktorov, Iva Valkova, Maya Georgieva et Alexander Zlatkov. « Suitable Docking Protocol for the Design of Novel Coumarin Derivatives with Selective MAO-B Effects ». Journal of Molecular Docking 1, no 1 (30 juin 2021) : 40–47. http://dx.doi.org/10.33084/jmd.v1i1.2357.
Texte intégralBajusz, Dávid, Anita Rácz et Károly Héberger. « Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking ». Molecules 24, no 15 (24 juillet 2019) : 2690. http://dx.doi.org/10.3390/molecules24152690.
Texte intégralScobie, D. R., D. O'Connell, C. A. Morris et S. M. Hickey. « A preliminary genetic analysis of breech and tail traits with the aim of improving the welfare of sheep ». Australian Journal of Agricultural Research 58, no 2 (2007) : 161. http://dx.doi.org/10.1071/ar05444.
Texte intégralFeher, Miklos, et Christopher I. Williams. « Reducing Docking Score Variations Arising from Input Differences ». Journal of Chemical Information and Modeling 50, no 9 (10 août 2010) : 1549–60. http://dx.doi.org/10.1021/ci100204x.
Texte intégralBatool, Majda, Affifa Tajammal, Firdous Farhat, Francis Verpoort, Zafar Khattak, Mehr-un-Nisa, Muhammad Shahid et al. « Molecular Docking, Computational, and Antithrombotic Studies of Novel 1,3,4-Oxadiazole Derivatives ». International Journal of Molecular Sciences 19, no 11 (15 novembre 2018) : 3606. http://dx.doi.org/10.3390/ijms19113606.
Texte intégralThèses sur le sujet "DOCKING SCORE"
Guilhot-Gaudeffroy, Adrien. « Modélisation et score de complexes protéine-ARN ». Thesis, Paris 11, 2014. http://www.theses.fr/2014PA112228/document.
Texte intégralMy thesis shows results for the prediction of protein-RNA interactions with machine learning. An international community named CAPRI (Critical Assessment of PRedicted Interactions) regularly assesses in silico methods for the prediction of the interactions between macromolecules. Using blindpredictions within time constraints, protein-protein interactions and more recently protein-RNA interaction prediction techniques are assessed.In a first stage, we worked on curated protein-RNA benchmarks, including 120 3D structures extracted from the non redundant PRIDB (Protein-RNA Interface DataBase). We also tested the protein-RNA prediction method we designed using 40 protein-RNA complexes that were extracted from state-ofthe-art benchmarks and independent from the non redundant PRIDB complexes. Generating candidates identical to the in vivo solution with only a few 3D structures is an issue we tackled by modelling a candidate generation strategy using RNA structure perturbation in the protein-RNAcomplex. Such candidates are either near-native candidates – if they are close enough to the solution– or decoys – if they are too far away. We want to discriminate the near-native candidates from thedecoys. For the evaluation, we performed an original cross-validation process we called leave-”onepdb”-out, where there is one fold per protein-RNA complex and each fold contains the candidates generated using one complex. One of the gold standard approaches participating in the CAPRI experiment as to date is RosettaDock. RosettaDock is originally optimized for protein-proteincomplexes. For the learning step of our scoring function, we adapted and used an evolutionary algorithm called ROGER (ROC-based Genetic LearnER) to learn a logistic function. The results show that our scoring function performs much better than the original RosettaDock scoring function. Thus,we extend RosettaDock to the prediction of protein-RNA interactions. We also evaluated classifier based and metaclassifier-based approaches, which can lead to new improvements with further investigation.In a second stage, we introduced a new way to evaluate candidates using a multi-scale protocol. A candidate is geometrically represented on an atomic level – the most detailed scale – as well as on a coarse-grained level. The coarse-grained level is based on the construction of a Voronoi diagram over the coarse-grained atoms of the 3D structure. Voronoi diagrams already successfully modelled coarsegrained interactions for protein-protein complexes in the past. The idea behind the multi-scale protocolis to first find the interaction patch (epitope) between the protein and the RNA before using the time consuming and yet more precise atomic level. We modelled new scoring terms, as well as new scoring functions to evaluate generated candidates. Results are promising. Reducing the number of parameters involved and optimizing the explicit solvent model may improve the coarse-grained level predictions
Henry, Thomas. « Modélisation des interactions protéine-glycanne à l'aide des techniques d'arrimage ("docking") moléculaire ». Lille 1, 2005. https://pepite-depot.univ-lille.fr/RESTREINT/Th_Num/2005/50376-2005-99.pdf.
Texte intégralKUMARI, AAKRITI. « DEVELOPMENT OF NOVEL VACCINE DEVELOPMENT STRATEGY BASED ON MULTIPLE RECEPTORS INTERACTION WITH CoV2 SPIKE PROTEIN ». Thesis, 2022. http://dspace.dtu.ac.in:8080/jspui/handle/repository/19161.
Texte intégralSyu, Ren-Guei, et 許人貴. « 使用Support Vector Machine發展 SVM-Pose/SVM-Score Ensemble Docking 應用於預測N-methyl-D-aspartate的生物 活性 ». Thesis, 2013. http://ndltd.ncl.edu.tw/handle/27709944827659463105.
Texte intégralChapitres de livres sur le sujet "DOCKING SCORE"
Ranimol, G., C. B. Devipriya et Swetha Sunkar. « Docking and Molecular Dynamics Simulation Studies for the Evaluation of Laccase Mediated Biodegradation of Triclosan ». Dans Proceedings of the Conference BioSangam 2022 : Emerging Trends in Biotechnology (BIOSANGAM 2022), 205–13. Dordrecht : Atlantis Press International BV, 2022. http://dx.doi.org/10.2991/978-94-6463-020-6_20.
Texte intégralSrivastav, Vijay Kumar, Vineet Singh et Meena Tiwari. « Recent Advancements in Docking Methodologies ». Dans Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery, 267–94. IGI Global, 2016. http://dx.doi.org/10.4018/978-1-5225-0115-2.ch011.
Texte intégralSrivastav, Vijay Kumar, Vineet Singh et Meena Tiwari. « Recent Advancements in Docking Methodologies ». Dans Oncology, 848–75. IGI Global, 2017. http://dx.doi.org/10.4018/978-1-5225-0549-5.ch033.
Texte intégralAmbure, Pravin, et Kunal Roy. « Scoring Functions in Docking Experiments ». Dans Methods and Algorithms for Molecular Docking-Based Drug Design and Discovery, 54–98. IGI Global, 2016. http://dx.doi.org/10.4018/978-1-5225-0115-2.ch003.
Texte intégralFaryna, Aliaksandr, et Elena Kalinichenko. « N1-(3-(Trifluoromethyl)Phenyl) Isophthalamide Derivatives as Promising Inhibitors of Vascular Endothelial Growth Factor Receptor : Pharmacophore-Based Design, Docking, and MM-PBSA/MM-GBSA Binding Energy Estimation ». Dans Biomedical Engineering. IntechOpen, 2022. http://dx.doi.org/10.5772/intechopen.107236.
Texte intégralGarg, Saksham, Nikita Sharma et Asmita Das. « Plant-Derived Antimicrobial Peptides Are Effective in Combating the Pathogenicity of SARS-CoV-2, a Novel Therapeutic Approach ». Dans Advances in Transdisciplinary Engineering. IOS Press, 2022. http://dx.doi.org/10.3233/atde220796.
Texte intégralUnissa, Ameeruddin Nusrath, et Luke Elizabeth Hanna. « Dissection of HIV-1 Protease Subtype B Inhibitors Resistance Through Molecular Modeling Approaches ». Dans Big Data Analytics in HIV/AIDS Research, 149–70. IGI Global, 2018. http://dx.doi.org/10.4018/978-1-5225-3203-3.ch007.
Texte intégralMarudhadurai, Thenmozhi, et Navabshan Irfan. « Computational Investigation of Versatile Activity of Piperine ». Dans Advances in Medical Technologies and Clinical Practice, 127–39. IGI Global, 2019. http://dx.doi.org/10.4018/978-1-5225-7326-5.ch006.
Texte intégralRaoufi, Ehsan, Bahar Bahramimeimandi, Mahsa Darestanifarahani, Fatemeh Hosseini, Mohammad Salehi-Shadkami, Hossein Raoufi et Reza Afzalipour. « Docking-Based Screening of Cell-Penetrating Peptides with Antiviral Features and Ebola Virus Proteins as a Drug Discovery Approach to Develop a Treatment for Ebola Virus Disease ». Dans Viral Outbreaks [Working Title]. IntechOpen, 2021. http://dx.doi.org/10.5772/intechopen.97222.
Texte intégralKotadiya, Manisha. « Drug Repurposing : Scopes in Herbal/Natural Products-based Drug Discovery and Role of in silico Techniques ». Dans Drug Repurposing - Advances, Scopes and Opportunities in Drug Discovery [Working Title]. IntechOpen, 2023. http://dx.doi.org/10.5772/intechopen.109821.
Texte intégralActes de conférences sur le sujet "DOCKING SCORE"
Oda, Akifumi, Shuichi Fukuyoshi, Ryoichi Nakagaki et Ohgi Takahashi. « Multi-Objective Optimizations for Selections of Protein-Ligand Docking Poses Using Pareto Optima as a Consensus Score ». Dans Proceedings of the 12th Asia Pacific Physics Conference (APPC12). Journal of the Physical Society of Japan, 2014. http://dx.doi.org/10.7566/jpscp.1.016005.
Texte intégralAbioye, Raliat, Chibuike Udenigwe et Ogadimma Okagu. « Disaggregation of islet amyloid polypeptide fibrils as a potential anti-fibrillation mechanism of tetrapeptide TNGQ ». Dans 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/szym9744.
Texte intégralBaba, Waqas, et Sajid Maqsood. « Novel antihypertensive and anticholesterolemic peptides from peptic hydrolysates of camel whey proteins ». Dans 2022 AOCS Annual Meeting & Expo. American Oil Chemists' Society (AOCS), 2022. http://dx.doi.org/10.21748/qecs2081.
Texte intégralMITOMO, DAISUKE, YOSHIFUMI FUKUNISHI, JUNICHI HIGO et HARUKI NAKAMURA. « CALCULATION OF PROTEIN–LIGAND BINDING FREE ENERGY USING SMOOTH REACTION PATH GENERATION (SRPG) METHOD : A COMPARISON OF THE EXPLICIT WATER MODEL, GB/SA MODEL AND DOCKING SCORE FUNCTION ». Dans Proceedings of the 20th International Conference. PUBLISHED BY IMPERIAL COLLEGE PRESS AND DISTRIBUTED BY WORLD SCIENTIFIC PUBLISHING CO., 2009. http://dx.doi.org/10.1142/9781848165632_0008.
Texte intégralGhowel, Ahmed Samir. « Customer’s Waste at Dry-docking ». Dans SNAME 5th World Maritime Technology Conference. SNAME, 2015. http://dx.doi.org/10.5957/wmtc-2015-289.
Texte intégralFogel, Gary B., Jonathan Tran, Stephen Johnson et David Hecht. « Machine learning approaches for customized docking scores : Modeling of inhibition of Mycobacterium tuberculosis enoyl acyl carrier protein reductase ». Dans 2010 IEEE Symposium on Computational Intelligence in Bioinformatics and Computational Biology (CIBCB). IEEE, 2010. http://dx.doi.org/10.1109/cibcb.2010.5510700.
Texte intégralSamir Ghowel, Ahmed. « The Concept of Floating Shipyard ». Dans Abu Dhabi International Petroleum Exhibition & Conference. SPE, 2021. http://dx.doi.org/10.2118/207538-ms.
Texte intégralLuo, Jing, You Wang, Zhao Xinyu et Jiatai Zhang. « A new conceptual design for subsea charging station ». Dans 13th International Conference on Applied Human Factors and Ergonomics (AHFE 2022). AHFE International, 2022. http://dx.doi.org/10.54941/ahfe1002516.
Texte intégralHecht, David, Mars Cheung et Gary B. Fogel. « Docking scores and QSAR using evolved neural networks for the Pan-inhibition of wild-type and mutant PfDHFR by cycloguanil derivatives ». Dans 2009 IEEE Congress on Evolutionary Computation (CEC). IEEE, 2009. http://dx.doi.org/10.1109/cec.2009.4982957.
Texte intégralLam, Chun Ping, Ming Ho Ho, Shi Pan Siu, Ka Chun Lau, Yeung Yam et Philip Wai Yan Chiu. « Implementation of a Novel Handheld Endoscopic Operation Platform (EndoGRASP) ». Dans THE HAMLYN SYMPOSIUM ON MEDICAL ROBOTICS. The Hamlyn Centre, Imperial College London London, UK, 2023. http://dx.doi.org/10.31256/hsmr2023.20.
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