Relevant bibliographies by topics / Regioselectivity prediction

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  1. Journal articles
  2. Dissertations / Theses
  3. Book chapters

Academic literature on the topic 'Regioselectivity prediction'

Author: Grafiati
Published: 4 June 2021
Last updated: 15 February 2022

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Journal articles on the topic "Regioselectivity prediction"

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Jackson, Rhydon, Debra Knisley, Cecilia McIntosh, and Phillip Pfeiffer. "Predicting Flavonoid UGT Regioselectivity." Advances in Bioinformatics 2011 (June 30, 2011): 1–15. http://dx.doi.org/10.1155/2011/506583.

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Machine learning was applied to a challenging and biologically significant protein classification problem: the prediction of avonoid UGT acceptor regioselectivity from primary sequence. Novel indices characterizing graphical models of residues were proposed and found to be widely distributed among existing amino acid indices and to cluster residues appropriately. UGT subsequences biochemically linked to regioselectivity were modeled as sets of index sequences. Several learning techniques incorporating these UGT models were compared with classifications based on standard sequence alignment scor
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Jung, Jihoon, Nam Doo Kim, Su Yeon Kim, et al. "Regioselectivity Prediction of CYP1A2-Mediated Phase I Metabolism." Journal of Chemical Information and Modeling 48, no. 5 (2008): 1074–80. http://dx.doi.org/10.1021/ci800001m.

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Kromann, Jimmy C., Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, and Morten Jørgensen. "Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions." Chemical Science 9, no. 3 (2018): 660–65. http://dx.doi.org/10.1039/c7sc04156j.

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Chaker, Leila, Austin B. Yongye, Adel Nefzi, and Karina Martínez-Mayorga. "Prediction of the experimental regioselectivity of C60 fullerene bis-adducts." Journal of Physical Organic Chemistry 25, no. 11 (2012): 894–901. http://dx.doi.org/10.1002/poc.2943.

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Molteni, Giorgio, and Alessandro Ponti. "Arylazide Cycloaddition to Methyl Propiolate: DFT-Based Quantitative Prediction of Regioselectivity." Chemistry - A European Journal 9, no. 12 (2003): 2770–74. http://dx.doi.org/10.1002/chem.200204681.

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Charif, Imad Eddine, Wafaa Benchouk, and Sidi Mohamed Mekelleche. "Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices." Progress in Reaction Kinetics and Mechanism 42, no. 3 (2017): 289–99. http://dx.doi.org/10.3184/146867817x14954764850324.

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The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5 H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural char
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Hasegawa, Kiyoshi, Michio Koyama, and Kimito Funatsu. "Quantitative Prediction of Regioselectivity Toward Cytochrome P450/3A4 Using Machine Learning Approaches." Molecular Informatics 29, no. 3 (2010): 243–49. http://dx.doi.org/10.1002/minf.200900086.

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Ponti, Alessandro, and Giorgio Molteni. "DFT-Based Quantitative Prediction of Regioselectivity: Cycloaddition of Nitrilimines to Methyl Propiolate." Journal of Organic Chemistry 66, no. 15 (2001): 5252–55. http://dx.doi.org/10.1021/jo0156159.

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SKLENAK, S., V. KVASNICKA, and J. POSPICHAL. "ChemInform Abstract: Prediction of Regioselectivity in 1,3-Dipolar Cycloaddition Reactions by Neural Networks." ChemInform 24, no. 37 (2010): no. http://dx.doi.org/10.1002/chin.199337097.

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Oh, Won Seok, Doo Nam Kim, Jihoon Jung, Kwang-Hwi Cho, and Kyoung Tai No. "New Combined Model for the Prediction of Regioselectivity in Cytochrome P450/3A4 Mediated Metabolism." Journal of Chemical Information and Modeling 48, no. 3 (2008): 591–601. http://dx.doi.org/10.1021/ci7003576.

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Dissertations / Theses on the topic "Regioselectivity prediction"

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Fransson, Linda. "Molecular modelling - understanding and prediction of enzyme selectivity." Licentiate thesis, KTH, School of Biotechnology (BIO), 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-10532.

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<p>Molecular modelling strategies for evaluation of enzyme selectivity wereinvestigated with a focus on principles of how molecular interactionscould be evaluated to provide information about selectivity. Althoughmolecular modelling provides tools for evaluation of geometrical andenergy features of molecular systems, no general strategies for evaluationof enzyme selectivity exist. Geometrical analyses can be based uponinspection and reasoning about molecular interactions, which provide aneasily accessible way to gain information, but suffer from the risk of biasput in by the modeller. They can
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de, Bruyn Kops Christina [Verfasser]. "Development of Computational Approaches for the Prediction of Regioselectivity and the Likely Products of Xenobiotic Metabolism / Christina de Bruyn Kops." Hamburg : Staats- und Universitätsbibliothek Hamburg Carl von Ossietzky, 2020. http://d-nb.info/122853781X/34.

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Sazonovas, Andrius. "Estimation of the acute toxicity and prediction of the metabolism site for organic molecules using GALAS methodology." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2010. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2010~D_20100527_135111-26160.

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The dissertation presents GALAS models for the estimation of the acute toxicity towards two rodent species following different administration routes as well as for the prediction of CYP3A4 and CYP2D6 regioselectivity in the main metabolic reactions mediated by these enzymes (13 individual models in total). All these models feature the ability of the quantitative model Applicability Domain (AD) evaluation via the estimated prediction Reliability Indices (RI). I.e., the obtained models conform to one of the main requirements for the QSAR model acceptance as an alternative research method by the
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Dapkūnas, Justas. "Citochromų P450 katalizuojamo vaistų metabolizmo kompiuterinis modeliavimas." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20111003_114342-83717.

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Pagrindinis šio darbo tikslas buvo kiekybinio struktūros ir aktyvumo ryšio modelių, prognozuojančių su vaistų metabolizmu susijusias savybes, kūrimas. Modeliai, prognozuojantys CYP3A4 slopinimą ir žmogaus kepenų mikrosomų katalizuojamo metabolizmo regioselektyvumą, buvo sukurti naudojant GALAS (angl. Global, Adjusted Locally According to Similarity; Globalus, lokaliai pakoreguotas pagal panašumą) modeliavimo metodą, kuris geba įvertinti prognozės patikimumą, taip apibrėždamas modelio pritaikymo sritį. Sukurtų modelių prognozės buvo tikrinamos naudojant eksperimentinius naujų cheminių junginių
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Dapkūnas, Justas. "Computational modeling of cytochrome P450-mediated drug metabolism." Doctoral thesis, Lithuanian Academic Libraries Network (LABT), 2011. http://vddb.laba.lt/obj/LT-eLABa-0001:E.02~2011~D_20111003_114651-54627.

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The main objective of this study was the development of QSAR models for drug metabolism-related properties. Novel GALAS (Global, Adjusted Locally According to Similarity) modeling method was used, which is a combination of baseline global QSAR model and local similarity based corrections. GALAS modeling method allows forecasting the reliability of prediction thus defining the model applicability domain. Models predicting CYP3A4 inhibition and regioselectivity of metabolism in human liver microsomes were developed and validated using external test sets. In all cases the baseline models already
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Jackson, Arthur Rhydon. "Predicting Flavonoid UGT Regioselectivity with Graphical Residue Models and Machine Learning." Digital Commons @ East Tennessee State University, 2009. https://dc.etsu.edu/etd/1820.

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Machine learning is applied to a challenging and biologically significant protein classification problem: the prediction of flavonoid UGT acceptor regioselectivity from primary protein sequence. Novel indices characterizing graphical models of protein residues are introduced. The indices are compared with existing amino acid indices and found to cluster residues appropriately. A variety of models employing the indices are then investigated by examining their performance when analyzed using nearest neighbor, support vector machine, and Bayesian neural network classifiers. Improvements over
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"Predicting Flavonoid UGT Regioselectivity with Graphical Residue Models and Machine Learning." East Tennessee State University, 2009. http://etd-submit.etsu.edu/etd/theses/available/etd-1115109-141636/.

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Book chapters on the topic "Regioselectivity prediction"

1

Röse, Peter, and Johann Gasteiger. "EROS 6.0, a Knowledge Based System for Reaction Prediction — Application to the Regioselectivity of the Diels-Alder Reaction." In Software Development in Chemistry 4. Springer Berlin Heidelberg, 1990. http://dx.doi.org/10.1007/978-3-642-75430-2_30.

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Jones, J. P., M. Shou, and K. R. Korzekwa. "Predicting the Regioselectivity and Stereoselectivity of Cytochrome P450-Mediated Reactions." In Advances in Experimental Medicine and Biology. Springer US, 1996. http://dx.doi.org/10.1007/978-1-4757-9480-9_43.

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Jones, Jeffrey P., and Kenneth R. Korzekwa. "[36] Predicting the rates and regioselectivity of reactions mediated by the P450 superfamily." In Methods in Enzymology. Elsevier, 1996. http://dx.doi.org/10.1016/s0076-6879(96)72038-4.

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You might also be interested in the extended bibliographies on the topic 'Regioselectivity prediction' for particular source types:
Journal articles
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