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ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling

Tailong Lei, Youyong Li, Yunlong Song, Dan Li, Huiyong Sun, Tingjun Hou
2016 Journal of Cheminformatics  
Because in vivo assays for oral acute toxicity in mammals are time-consuming and costly, there is thus an urgent need to develop in silico prediction models of oral acute toxicity.  ...  Determination of acute toxicity, expressed as median lethal dose (LD 50 ), is one of the most important steps in drug discovery pipeline.  ...  Hao Zhu and Alexander Tropsha for valuable dataset of rat oral LD 50 .  ... 
doi:10.1186/s13321-016-0117-7 pmid:26839598 pmcid:PMC4736633 fatcat:kal2mmdcqrd3xfdshvbaryf5za

Computational Approaches in Preclinical Studies on Drug Discovery and Development

Fengxu Wu, Yuquan Zhou, Langhui Li, Xianhuan Shen, Ganying Chen, Xiaoqing Wang, Xianyang Liang, Mengyuan Tan, Zunnan Huang
2020 Frontiers in Chemistry  
In recent years, with the rapid development of computer science, in silico technology has been widely used to evaluate the relevant properties of drugs in the preclinical stage and has produced many software  ...  programs and in silico models, further promoting the study of ADMET in vitro.  ...  Xu et al. (2017) developed three deep learningbased QSAR models to evaluate the acute oral toxicity (AOT) of compounds.  ... 
doi:10.3389/fchem.2020.00726 pmid:33062633 pmcid:PMC7517894 fatcat:eaowpr56dbccbdpovcpm7t23se

Multivariate Classification of Drugs using Parametric and Nonparametric Machine Learning Models

2020 VOLUME-8 ISSUE-10, AUGUST 2019, REGULAR ISSUE  
This paper explores parametric and non-parametric machine learning models to classify administration properties of drugs and its toxicity.  ...  With every new drug discovery, the required clinical properties can be determined using machine learning models and this greatly reduces the experimental cost.  ...  RELATED WORK Lei et al have evaluated ADMET properties in drug discovery. Using relevant vector machine and consensus modeling, they have predicted oral acute toxicity in rat.  ... 
doi:10.35940/ijitee.c8740.019320 fatcat:5y3siiulh5cqrbbr2mqbdg5x7u

The 18th European Symposium on Quantitative Structure–Activity Relationships

Anna Tsantili-Kakoulidou, Dimitris K Agrafiotis
2011 Expert Opinion on Drug Discovery  
We have recently reported on the CDK1 inhibitory activity of the pyrrolo [2,3-a]carbazole scaffold. 4 Molecular modeling and docking simulation studies explored the CDK1 binding mode of this core and  ...  Dr Kontogiorgis Christos is thankful to the Foundation for Education and European Culture, established in Athens for the financial support of this postdoctoral research.  ...  The proposed method was evaluated on the set of compounds tested on acute rat toxicity by oral route of administration (7286 compounds) used for the test of known QSAR methods in article of Zhu and coauthors  ... 
doi:10.1517/17460441.2011.560604 pmid:22646021 fatcat:tb4bhvtnpzahxm4xba7iw4afuy

Food irradiation: current status and future prospects [chapter]

P. Loaharanu
1995 New Methods of Food Preservation  
ADMET Predictor http://www.simulations-plus.com/ Commercial Qualitative and quantitative prediction of oestrogen receptor toxicity in rats.  ...  ) and rat oral LD 50 .  ...  QSAR) models and related computational methods.  ... 
doi:10.1007/978-1-4615-2105-1_5 fatcat:7jsivrenbrfhjk2parum6vwlam

QSAR without borders

Eugene N. Muratov, Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry Filimonov, Vladimir Poroikov, Tudor I. Oprea, Igor I. Baskin, Alexandre Varnek, Adrian Roitberg, Olexandr Isayev, Stefano Curtalolo (+7 others)
2020 Chemical Society Reviews  
Word cloud summary of diverse topics associated with QSAR modeling that are discussed in this review.  ...  In a related work, 147 in vivo rat oral toxicity was predicted by combining endpoints of 499 HTS assays (biological variables) with 548 circular Morgan descriptors (chemical variables).  ...  QSAR in chemical safety assessment QSAR approaches have been used extensively to model important drug properties such as ADMET.  ... 
doi:10.1039/d0cs00098a pmid:32356548 fatcat:l456rjoqbzgehkqa63uvqrv2gy

Predictive toxicology using QSAR : A perspective

Supratik Kar, Kunal Roy
2010 Zenodo  
assessments of chemicals and drug-induced toxicities and in safety evaluations.  ...  The use of QSAR modelling for toxicological predictions would help to determine the potential adverse effects of chemical entities in risk assessment, chemical screening, and priority setting.  ...  Acknowledgement Financial assistance from the Ministry of Human Resource Development, Government of India, New Delhi in the form of a scholarship to SK is thankfully acknowledged.  ... 
doi:10.5281/zenodo.5805066 fatcat:n75jlitmrfem3k53jbvsmjqc6a

ABSTRACTS FROM THE 20TH NORTH AMERICAN ISSX MEETING

2016 Drug metabolism reviews (Softcover ed.)  
Ken-ichi Inui, Professor Emeritus of Kyoto University for providing expression plasmid vectors containing hOCT1 and hOCT2 and Dr.  ...  Yoshinori Moriyama of Okayama University for providing expression plasmid vectors containing hMATE1 and hMATE2-K.  ...  Drug toxicity remains a major issue in drug discovery and stresses the need for better predictive models.  ... 
doi:10.1080/03602532.2016.1191848 pmid:27418298 fatcat:kkvodmcoajbxlkvro4ea4cw6ry

Biology-inspired microphysiological system approaches to solve the prediction dilemma of substance testing

Uwe Marx
2016 ALTEX: Alternatives to Animal Experimentation  
The expectation is that test systems established on this basis will model various disease stages and predict toxicity, immunogenicity, ADME profiles and treatment efficacy prior to clinical testing.  ...  , food, ecosystems or cosmetics, thus replacing the use of laboratory animal models.  ...  The authors of this report are fully aware that this challenging roadmap, if successful, not only leads to a paradigm shift of drug development and chemical safety assessment but that it can only be successfully  ... 
doi:10.14573/altex.1603161 pmid:27180100 pmcid:PMC5396467 fatcat:aepzulze4jerjford3ffeyb7bq

Recent advances in 2D and 3D in vitro systems using primary hepatocytes, alternative hepatocyte sources and non-parenchymal liver cells and their use in investigating mechanisms of hepatotoxicity, cell signaling and ADME

Patricio Godoy, Nicola J. Hewitt, Ute Albrecht, Melvin E. Andersen, Nariman Ansari, Sudin Bhattacharya, Johannes Georg Bode, Jennifer Bolleyn, Christoph Borner, Jan Böttger, Albert Braeuning, Robert A. Budinsky (+81 others)
2013 Archives of Toxicology  
Finally, a summary is given of the state of the art of liver in vitro and mathematical modeling systems that are currently used in the pharmaceutical industry with an emphasis on drug metabolism, prediction  ...  of clearance, drug interaction, transporter studies and hepatotoxicity.  ...  Acknowledgments We gratefully acknowledge financial support by the BMBF-VIRTUAL-LIVER network; the BMBF-projects, DEEP, ''innovations in drug development'', LUNGSYS I, II, and the PE-MIALF-study; the FP6  ... 
doi:10.1007/s00204-013-1078-5 pmid:23974980 pmcid:PMC3753504 fatcat:wbfje7kukfgszluucmlm23zqt4

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

Xin Yang, Yifei Wang, Ryan Byrne, Gisbert Schneider, Shengyong Yang
2019
Artificial intelligence (AI), and, in particular, deep learning as a subcategory of AI, provides opportunities for the discovery and development of innovative drugs.  ...  including applications in structure-and ligand-based virtual screening, de novo drug design, physicochemical and pharmacokinetic property prediction, drug repurposing, and related aspects.  ...  The toxicity end points include rat oral acute toxicity, respiratory toxicity, and urinary tract toxicity.  ... 
doi:10.3929/ethz-b-000367388 fatcat:5lno7hywmva6pg3nlufgln23se

Drug discovery from African medicinal plants : natural product database development, lead discovery and toxicity assessment ; kumulative Habilitationsschrift [article]

Fidele Ntie-Kang, Universitäts- Und Landesbibliothek Sachsen-Anhalt, Martin-Luther Universität, Wolfgang Sippl, Gerhard Wolber, Frank M. Boeckler
2021
The results presented in this thesis constitute the first outcome of computer-based investigation of the potential of African medicinal plants for drug discovery.  ...  The work presented in this thesis focuses on new natural product database tools and datasets for the discovery of lead compounds from African floral matter.  ...  The oral rat acute toxicity expresses the toxic potency of a compound in terms of the lethal dosage values (LD 50 in mol/kg), i.e. the amount of a compound administered as a single dose, which causes the  ... 
doi:10.25673/36018 fatcat:ui5kcu4dgbeorbnvvq3nhl7e2e

Proceedings of International Conference on Cell Death in Cancer and Toxicology

2018 Cancer Medicine  
Interestingly, conditional knockout of MTCH2 in several different mouse tissues results in significant alterations to mitochondria function and structure leading to changes in cell fate and disease outcome  ...  Surprisingly, TNF and JNK pathways are not involved in this propagation of apoptosis, suggesting a different mechanism for apoptotic signaling in developmental and stress situations.  ...  Since kidney plays an obligatory role in excretion, reabsorption, and general homeostasis. In the current study, we evaluated the renal toxicity after PAT exposure using the rat as an animal model.  ... 
doi:10.1002/cam4.1413 pmid:29460395 pmcid:PMC5818345 fatcat:f46iyzk245hs5insujm5frfsgq

From QSAR to QNAR, developing enhanced models for drug discovery

Wenyi Wang
2018
This method can be further extended to modeling and predicting in vivo bioactivities of drug candidates.  ...  In this thesis, we aimed to establish high quality and predictive models by using novel modeling approaches beyond QSAR.  ...  Consensus QSAR Results We developed three individual models and one consensus logBB model using the and RF models in cross-validation, and SVM and kNN models in external prediction.  ... 
doi:10.7282/t3bz69nc fatcat:6vbunqdfwvga7kmnr4lna6o2ve

Tumor Cell-Induced Platelet Aggregation [chapter]

Mei-Chi Chang, Jiiang-Huei Jeng
2011 Encyclopedia of Cancer  
ADMET Screen Toxicity Testing ▶ Preclinical Testing Toxicokinetics Definition Refers to study of the fate of administered drug and metabolites in the animals used in toxicity studies.  ...  Activity in Cancer Models The antiproliferative effects of temsirolimus and other sirolimus derivatives have been evaluated in numerous in vitro and in vivo tumor models.  ...  These tumors are widely used as an animal model to investigate the therapeutic efficacy of different antitumoral agents.  ... 
doi:10.1007/978-3-642-16483-5_6023 fatcat:nriixa3bevf4fc4fvqi5mzhka4
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