Relevant bibliographies by topics / ADMET in silico

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

Academic literature on the topic 'ADMET in silico'

Author: Grafiati
Published: 4 June 2021
Last updated: 11 February 2022

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Journal articles on the topic "ADMET in silico"

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Oduselu, Gbolahan O., Olayinka O. Ajani, Yvonne U. Ajamma, Benedikt Brors, and Ezekiel Adebiyi. "Homology Modelling and Molecular Docking Studies of Selected Substituted Benzo[d]imidazol-1-yl)methyl)benzimidamide Scaffolds on Plasmodium falciparum Adenylosuccinate Lyase Receptor." Bioinformatics and Biology Insights 13 (January 2019): 117793221986553. http://dx.doi.org/10.1177/1177932219865533.

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Plasmodium falciparum adenylosuccinate lyase ( PfADSL) is an important enzyme in purine metabolism. Although several benzimidazole derivatives have been commercially developed into drugs, the template design as inhibitor against PfADSL has not been fully explored. This study aims to model the 3-dimensional (3D) structure of PfADSL, design and predict in silico absorption, distribution, metabolism, excretion and toxicity (ADMET) of 8 substituted benzo[ d]imidazol-1-yl)methyl)benzimidamide compounds as well as predict the potential interaction modes and binding affinities of the designed ligands
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Daoud, Nour El-Huda, Pobitra Borah, Pran Kishore Deb, et al. "ADMET Profiling in Drug Discovery and Development: Perspectives of In Silico, In Vitro and Integrated Approaches." Current Drug Metabolism 22, no. 7 (2021): 503–22. http://dx.doi.org/10.2174/1389200222666210705122913.

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In the drug discovery setting, undesirable ADMET properties of a pharmacophore with good predictive power obtained after a tedious drug discovery and development process may lead to late-stage attrition. The earlystage ADMET profiling has brought a new dimension to lead drug development. Although several high-throughput in vitro models are available for ADMET profiling, the in silico methods are gaining more importance because of their economic and faster prediction ability without the requirements of tedious and expensive laboratory resources. Nonetheless, in silico ADMET tools alone are not
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Dharani, J., and S. Ravi. "in silico ADMET Screening of Compounds Present in Cyanthillium cinereum (L.) H. Rob." Asian Journal of Chemistry 32, no. 6 (2020): 1421–26. http://dx.doi.org/10.14233/ajchem.2020.22569.

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Drug development involves assessment of absorption, distribution, metabolism, excretion and toxicity (ADMET) increasingly earlier in the discovery process. in silico ADMET studies are expected to reduce the risk of late-stage attrition of drug development and to optimize screening and testing by looking at only the promising compounds. To this end, several in silico approaches for predicting ADMET properties of compounds from their chemical structure have been developed, ranging from data-based approaches. In this study, ADMET prediction has been done for 20 compounds from the plant Cyanthilli
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van de Waterbeemd, Han, and Eric Gifford. "ADMET in silico modelling: towards prediction paradise?" Nature Reviews Drug Discovery 2, no. 3 (2003): 192–204. http://dx.doi.org/10.1038/nrd1032.

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Королева, А. Р., та П. М. Васильев. "МУЛЬТИПЛИКАТИВНАЯ ФУНКЦИЯ ПРИНАДЛЕЖНОСТИ КАК МЕТРИКА ОЦЕНКИ IN SILICO КАРДИОТОКСИЧНОСТИ ХИМИЧЕСКИХ СОЕДИНЕНИЙ". Сбор. мат. межд. науч.-практ. конф., посвященной 30-летнему юбилею Мед. института «Современная медицина новые подходы и актуальные исследования», № 1 (22 жовтня 2020): 443–48. http://dx.doi.org/10.36684/33-2020-1-443-448.

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Предложено для более точной оценки in silico показателей ADMET лекарственных веществ использовать мультипликативную функцию принадлежности. Применимость новой метрики показана на примере прогноза кардиотоксичности. На платформе Drug Bank найдены три препарата с известной кардиотоксической активностью (Амиодарон, Флуоксетин, Терфенадин) и три препарата, не проявляющие кардиотоксических свойств (Папаверин, Пиридоксин, Левофлоксацин). С помощью программы PASS и on-line ресурса ADMET-PreServ Осуществлен мультипликативный и простой консенсусный прогноз кардиотоксических свойств шести указанных рефе
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Vasiliev, P. M., A. A. Spasov, A. N. Kochetkov, et al. "THE CONSENSUS PREDICTION IN SILICO OF PHARMACOKINETIC PREFERENCE OF MULTI-TARGET RAGE INHIBITORS." Journal of Volgograd State Medical University 74, no. 2 (2020): 100–104. http://dx.doi.org/10.19163/1994-9480-2020-2(74)-100-104.

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Using a neural network model based on docking, among 87 new synthesized substances of ten structurally diverse chemical classes, ten compounds with predicted high RAGE-inhibitory activity were found, and for these by means of Qik Prop, PASS programs and on-line resources admetSAR, pkCSM, SwissADME and ADMET-PreServ a consensus in silico estimation of 14 pharmacokinetic ADMET characteristics was carried out. Based on these indicators, consensus integral estimates of pharmacokinetic preferences of these compounds were calculated and substances with favorable pharmacokinetic properties were ident
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Modi, Sandeep. "Positioning ADMET in silico tools in drug discovery." Drug Discovery Today 9, no. 1 (2004): 14–15. http://dx.doi.org/10.1016/s1359-6446(04)02956-3.

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Xiong, Guoli, Zhenxing Wu, Jiacai Yi, et al. "ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties." Nucleic Acids Research 49, W1 (2021): W5—W14. http://dx.doi.org/10.1093/nar/gkab255.

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Abstract Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that absorption, distribution, metabolism, excretion and toxicity (ADMET) should be evaluated as early as possible. In silico ADMET evaluation models have been developed as an additional tool to assist medicinal chemists in the design and optimization of leads. Here, we announced the release of ADMETlab 2.0, a completely redesigned version of the widely used AMDETlab web server for the predictions of pharmacokinetics and toxic
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Winiwarter, Susanne, Ernst Ahlberg, Edmund Watson, et al. "In silico ADME in drug design – enhancing the impact." ADMET and DMPK 6, no. 1 (2018): 15. http://dx.doi.org/10.5599/admet.6.1.470.

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<p>Each year the pharmaceutical industry makes thousands of compounds, many of which do not meet the desired efficacy or pharmacokinetic properties, describing the absorption, distribution, metabolism and excretion (ADME) behavior. Parameters such as lipophilicity, solubility and metabolic stability can be measured in high throughput in vitro assays. However, a compound needs to be synthesized in order to be tested. In silico models for these endpoints exist, although with varying quality. Such models can be used before synthesis and, together with a potency estimation, influence the dec
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Rajpurohit, Anantacharya, Nayak D. Satyanarayan, Sameer Patil, Kittappa M. Mahadevan, and Adarsha H. J. "IN VITRO ANTIOXIDANT, ANTIMICROBIAL AND ADMET STUDY OF NOVEL FURAN/BENZOFURAN C-2 COUPLED QUINOLINE HYBRIDS." International Journal of Pharmacy and Pharmaceutical Sciences 9, no. 10 (2017): 144. http://dx.doi.org/10.22159/ijpps.2017v9i11.21413.

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Objectives: Synthesis of novel 2-(benzofuran-2-yl) and 2-(furan-2-yl) quinoline-4- carboxylates and their [2-(1-benzofuran-2-yl) quinolin-4-yl] methanol, [2-(1-furan-2-yl) quinolin-4-yl] methanol and its derivatives for antioxidant, antimicrobial and ADMET study.Methods: Synthesis was carried with conventional method and the structures were confirmed by IR, 1H NMR, 13C NMR and mass spectral analysis. The antioxidant activity was performed by DPPH and H2O2 radical scavenging method. Antimicrobial investigation was established by cup plate and food poison technique. The in silico absorption, dis
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Dissertations / Theses on the topic "ADMET in silico"

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Mariño, Patrícia Albano. "Estudo de Chalconas como Antibacterianos Potenciais: Síntese, Avaliação da Ação Antibacteriana e das Propriedades Físico-químicas." Universidade Federal do Pampa, 2014. http://dspace.unipampa.edu.br:8080/xmlui/handle/riu/238.

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Submitted by Sandro Camargo (sandro.camargo@unipampa.edu.br) on 2015-05-08T03:06:29Z No. of bitstreams: 1 127110046.pdf: 2895137 bytes, checksum: edf417bbba917e277ef644cfa24efbf9 (MD5)<br>Made available in DSpace on 2015-05-08T03:06:29Z (GMT). No. of bitstreams: 1 127110046.pdf: 2895137 bytes, checksum: edf417bbba917e277ef644cfa24efbf9 (MD5) Previous issue date: 2014-07-21<br>As chalconas são compostos de origem vegetal e apresentam estrutura química simples que é amplamente utilizada como molécula protótipo para a obtenção de novos compostos bioativos através de modificações estrutura
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Andayi, Warren Andrew. "Synthesis, antimalarial evaluation, Ç-hematin inhibition, and in silico and in vitro ADMET profiling of 4-aminoquinoline-hydroxypyridinone hybrids." Doctoral thesis, University of Cape Town, 2011. http://hdl.handle.net/11427/14824.

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Includes abstract.<br>With the aim of designing appropriate hybrid molecules as a strategy to fight drug resistant malaria parasites, 4-aminoquinoline-3,4-hydroxypyridinone hybrids were designed and synthesized. Their hypothesized mode of action was studied with respect to inhibition of hemozoin formation.
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Thelingwani, Roslyn. "Integration of In Silico and In Vitro ADMET properties in lead identification and optimization of compounds for the treatment of parasitic diseases." Doctoral thesis, University of Cape Town, 2012. http://hdl.handle.net/11427/6889.

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Parasitic infections are the major causes of illness and death in tropical regions especially in Africa. The main parasitic diseases include leishmaniasis, filariasis, malaria, river blindness, Chagas disease and schistosomiasis. With the absence of vaccines, treatment relies mainly on chemotherapy hence the need for efficacious and safe medicines. Many of the medicines currently used have low efficacy and cause side effects. Some are also being lost to drug resistance. To address the inadequacy of treatment options for infectious diseases, a number of initiatives have been started to promote
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Canault, Baptiste. "Développement d'une plateforme de prédiction in silico des propriétés ADME-Tox." Thesis, Orléans, 2018. http://www.theses.fr/2018ORLE2048/document.

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Dans le cadre de la recherche pharmaceutique, les propriétés relatives à l’Absorption, la Distribution, le Métabolisme, l’Elimination (ADME) et la Toxicité (Tox) sont cruciales pour le succès des phases cliniques lors de la conception de nouveaux médicaments. Durant ce processus, la chémoinformatique est régulièrement utilisée afin de prédire le profil ADME-Tox des molécules bioactives et d’améliorer leurs propriétés pharmacocinétiques. Ces modèles de prédiction, basés sur la quantification des relations structure-activité (QSAR), ne sont pas toujours efficaces à cause du faible nombre de donn
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Moda, Tiago Luiz. "Desenvolvimento de modelos in silico de propriedades de ADME para a triagem de novos candidatos a fármacos." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-22032007-112055/.

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As ferramentas de modelagem molecular e de estudos das relações quantitativas entre a estrutura e atividade (QSAR) ou estrutura e propriedade (QSPR) estão integradas ao processo de planejamento de fármacos, sendo de extremo valor na busca por novas moléculas bioativas com propriedades farmacocinéticas e farmacodinâmicas otimizadas. O trabalho em Química Medicinal realizado nesta dissertação de mestrado teve como objetivo estudar as relações quantitativas entre a estrutura e as propriedades farmacocinéticas biodisponibilidade oral e ligação às proteínas plasmáticas. Para a realização deste trab
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Piechota, Przemyslaw. "Development of in silico models for the prediction of toxicity incorporating ADME information." Thesis, Liverpool John Moores University, 2015. http://researchonline.ljmu.ac.uk/4554/.

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Drug discovery is a process that requires a significant investment in both time and resources. Although recent developments have reduced the number of drugs failing at the later stages of development due to poor pharmacokinetic and/or toxicokinetic profiles, late stage attrition of drug candidates remains a problem. Additionally, there is a need to reduce animal testing for toxicological risk assessment for ethical and financial reasons. In silico methods offer an alternative that can address these challenges. A variety of computational approaches have been developed in the last two decades, t
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Reddy, Badinehal Asrith. "COMMERCIALIZATION OF A QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP TOOL - SARCHITECT." Case Western Reserve University School of Graduate Studies / OhioLINK, 2011. http://rave.ohiolink.edu/etdc/view?acc_num=case1295637833.

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Magalhães, Álvaro Filipe Alves. "Yicathins B and C: synthesis and in silico ADME properties." Dissertação, 2017. https://hdl.handle.net/10216/107367.

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Magalhães, Álvaro Filipe Alves. "Yicathins B and C: synthesis and in silico ADME properties." Master's thesis, 2017. https://hdl.handle.net/10216/107367.

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Figueiredo, António Joaquim Horta de Torre. "Utilização de ferramentas in-silico para a previsão de parâmetros farmacocinéticos." Master's thesis, 2015. http://hdl.handle.net/10451/26813.

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Trabalho Final de Mestrado Integrado, Ciências Farmacêuticas, Universidade de Lisboa, Faculdade de Farmácia, 2014<br>A Introdução de novos medicamentos e soluções terapêuticas são processos longos e dispendiosos. Os investigadores esforçam-se para optimizar e acelerar estes processos através do desenvolvimento e investigação de novas estratégias in vivo e in vitro. No entanto, as últimas décadas têm testemunhado o surgimento de modelos alternativos de pesquisa, as chamadas abordagens in silico. Muitos medicamentos e/ou substâncias activas promissoras por vezes não conseguem ser desenvolvidos d
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Books on the topic "ADMET in silico"

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Breznitz, Dan. Innovation in Real Places. Oxford University Press, 2021. http://dx.doi.org/10.1093/oso/9780197508114.001.0001.

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Across the world, cities and regions have wasted trillions of dollars blindly copying the Silicon Valley model of growth creation. We have lived with this system for decades, and the result is clear: a small number of regions and cities are at the top of the high-tech industry, but many more are fighting a losing battle to retain economic dynamism. But, as this books details, there are other models for innovation-based growth that don’t rely on a flourishing high-tech industry. Breznitz argues that the purveyors of the dominant ideas on innovation have a feeble understanding of the big picture
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Book chapters on the topic "ADMET in silico"

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Lagorce, David, Christelle Reynes, Anne-Claude Camproux, Maria A. Miteva, Olivier Sperandio, and Bruno O. Villoutreix. "In Silico ADME/Tox Predictions." In ADMET for Medicinal Chemists. John Wiley & Sons, Inc., 2010. http://dx.doi.org/10.1002/9780470915110.ch2.

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Masimirembwa, Collen, and Roslyn Thelingwani. "Application of In Silico, In Vitro and In Vivo ADMET/PK Platforms in Drug Discovery." In Drug Discovery in Africa. Springer Berlin Heidelberg, 2012. http://dx.doi.org/10.1007/978-3-642-28175-4_7.

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Bachmann, Kenneth, and Sean Ekins. "The Potential of In Silico and In Vitro Approaches to Predict In Vivo Drug-Drug Interactions and ADMET/TOX Properties." In Predictive Approaches in Drug Discovery and Development. John Wiley & Sons, Inc., 2012. http://dx.doi.org/10.1002/9781118230275.ch13.

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Matter, Hans, and Wolfgang Schmider. "In-Silico ADME Modeling." In Drug Discovery and Evaluation: Safety and Pharmacokinetic Assays. Springer Berlin Heidelberg, 2013. http://dx.doi.org/10.1007/978-3-642-25240-2_45.

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Khojasteh, Siamak Cyrus, Harvey Wong, and Cornelis E. C. A. Hop. "In Silico ADME Tools." In Drug Metabolism and Pharmacokinetics Quick Guide. Springer New York, 2011. http://dx.doi.org/10.1007/978-1-4419-5629-3_10.

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Matter, Hans, and Wolfgang Schmider. "In-Silico ADME Modeling." In Drug Discovery and Evaluation. Springer Berlin Heidelberg, 2006. http://dx.doi.org/10.1007/3-540-29804-5_20.

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Talevi, Alan. "In Silico ADME: QSPR/QSAR." In The ADME Encyclopedia. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-51519-5_149-1.

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Talevi, Alan. "In Silico ADME: Rule-Based Systems." In The ADME Encyclopedia. Springer International Publishing, 2021. http://dx.doi.org/10.1007/978-3-030-51519-5_148-1.

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Effinger, Angela, Caitriona M. O’Driscoll, Mark McAllister, and Nikoletta Fotaki. "In Vitro and In Silico ADME Prediction." In ADME Processes in Pharmaceutical Sciences. Springer International Publishing, 2018. http://dx.doi.org/10.1007/978-3-319-99593-9_13.

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Madden, Judith C. "In Silico Approaches for Predicting Adme Properties." In Challenges and Advances in Computational Chemistry and Physics. Springer Netherlands, 2009. http://dx.doi.org/10.1007/978-1-4020-9783-6_10.

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Conference papers on the topic "ADMET in silico"

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Pereira, Ana Ligia da, Ricardo Moura, Francisco Mendonça Júnior, Luciana Scotti, and Marcus Scotti. "Antimalarial acridine N-acylidrazonic derivatives: ADME in silico studies and molecular." In MOL2NET 2018, International Conference on Multidisciplinary Sciences, 4th edition. MDPI, 2018. http://dx.doi.org/10.3390/mol2net-04-05524.

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Sousa, Yuri Rayel Fernandes de, Joaquim S. da Costa Júnior, and Danielle da Costa Silva. "Estudos in silico ADME para uma série de inibidores da enzima conversora da angiotensina (ECA)." In Simpósio Brasileiro de Computação Aplicada à Saúde. Sociedade Brasileira de Computação - SBC, 2021. http://dx.doi.org/10.5753/sbcas.2021.16085.

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A hipertensão arterial é fator de morbimortalidade no mundo, por isso é necessário explorar outras formas de tratamento mais acessíveis e que possibilitem um efetivo bloqueio do mecanismo fisiopatológico envolvido. Assim, o presente trabalho tem como objetivo principal avaliar os parâmetros farmacocinéticos de metabolização in silico para moléculas derivadas de triazolonas e bis-triazolonas inibidoras da enzima conversora da angiotensina (ECA). Os parâmetros foram analisados por meio da utilização do programa PreADMET. Os resultados obtidos são inéditos e evidenciam que os compostos selecionad
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Nascimento, Lorrana Maíssa Silva do, Teresinha de Jesus Aguiar dos Santos, Joaquim Soares da Costa Júnior, and Danielle da Costa Silva. "Modelagem in silico das propriedades farmacocinéticas de ligantes com atividade antitumoral para Sarcoma 180." In Anais Estendidos do Simpósio Brasileiro de Computação Aplicada à Saúde. Sociedade Brasileira de Computação (SBC), 2021. http://dx.doi.org/10.5753/sbcas.2021.16110.

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O Sarcoma 180 (S180) é um tipo de câncer de mama, que está associado à uma alta morbimortalidade e, por isso, a elucidação dos mecanismos moleculares é importante. O avanço da Química Medicinal no planejamento in silico de fármacos e vem despertando o interesse de cientistas e indústrias farmacêuticas. Assim, este trabalho tem como principal objetivo avaliar parâmetros farmacocinéticos (ADME) in silico, por meio do software PreADMET, para ligantes derivados de pirrole de anel A oito, substituídos de duocarmicina B2, com avaliação antitumoral em S180. Os resultados inéditos obtidos corroboram c
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Gangarapu, Kiran, Julakanti Venu, Mulagada Monja, Thumma Gouthami, and Vasudha Bakshi. "Identification of degradation products of saquinavir mesylate by LC-MS: Molecular docking and in silico ADME prediction studies." In 4th International Electronic Conference on Medicinal Chemistry. MDPI, 2018. http://dx.doi.org/10.3390/ecmc-4-05627.

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Siregar, S., A. Marnolia, M. A. F. Nasution, D. Kerami, and U. S. F. Tambunan. "Computational insight into flavonoid-based compound for inhibition activity on SAH-binding site of dengue virus NS5 methyltransferase: Molecular docking and in silico ADME-Tox studies." In PROCEEDINGS OF THE 3RD INTERNATIONAL SYMPOSIUM ON CURRENT PROGRESS IN MATHEMATICS AND SCIENCES 2017 (ISCPMS2017). Author(s), 2018. http://dx.doi.org/10.1063/1.5064060.

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