Relevant bibliographies by topics / ADME parameters

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

Academic literature on the topic 'ADME parameters'

Author: Grafiati
Published: 6 June 2025
Last updated: 2 August 2025

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Journal articles on the topic "ADME parameters"

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Komura, Hiroshi, Reiko Watanabe, and Kenji Mizuguchi. "The Trends and Future Prospective of In Silico Models from the Viewpoint of ADME Evaluation in Drug Discovery." Pharmaceutics 15, no. 11 (2023): 2619. http://dx.doi.org/10.3390/pharmaceutics15112619.

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Drug discovery and development are aimed at identifying new chemical molecular entities (NCEs) with desirable pharmacokinetic profiles for high therapeutic efficacy. The plasma concentrations of NCEs are a biomarker of their efficacy and are governed by pharmacokinetic processes such as absorption, distribution, metabolism, and excretion (ADME). Poor ADME properties of NCEs are a major cause of attrition in drug development. ADME screening is used to identify and optimize lead compounds in the drug discovery process. Computational models predicting ADME properties have been developed with evol
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Ekins, Sean, Chris L. Waller, Peter W. Swaan, Gabriele Cruciani, Steven A. Wrighton, and James H. Wikel. "Progress in predicting human ADME parameters in silico." Journal of Pharmacological and Toxicological Methods 44, no. 1 (2000): 251–72. http://dx.doi.org/10.1016/s1056-8719(00)00109-x.

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K., Sony Jacob, and Swastika Ganguly. "A BATTLE AGAINST AIDS: NEW PYRAZOLE KEY TO AN OLDER LOCK-REVERSE TRANSCRIPTASE." International Journal of Pharmacy and Pharmaceutical Sciences 8, no. 11 (2016): 75. http://dx.doi.org/10.22159/ijpps.2016v8i11.12634.

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Objective: The reason for the failure of most of the anti-HIV drugs are their poor pharmacokinetics, the poor risk to benefit ratio and the drug resistance. With the objective of developing newer pyrazole scaffolds for effective treatment of HIV, binding mode analysis of designing ligands with the HIV-1RT protein and prediction of key ADME and toxicity parameters of the compounds was in an area of interest.Methods: In this study, molecular docking studies and ADME-T studies were carried out in designing of some novel pyrazole analogs. The protein (PDB ID: 1RT2) was prepared using the Protein P
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Chelamalla, Raadhika, and Ajitha Makula. "Virtual Screening and ADMET Studies to Identify KSP Inhibitors as Anticancer Therapeutics." International Journal of Advances in Pharmaceutical Sciences 9, no. 1 (2017): 1. http://dx.doi.org/10.5138/09761055.2069.

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<p>Virtual Screening plays an important role to achieve binding affinity, receptor and library pre-processing, docking, scoring and top scoring hits. Optimization of drug ADME parameters continues to play an important role to ensure that the exposure is sufficient to achieve proof of concept, and ultimately efficacy, safely in clinical trials to address unmet medical need.<strong> </strong>In order to identify potential inhibitors we employed various computational approaches. In this work, we computationally screened and analyzed 60 analogs and further tested their ADME/T pro
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Asghar, Saira, and Rabia Iqtadar. "IN SILICO PHARMACOKINETIC PROFILING OF TRYPTAMINE DERIVATIVES BY SWISSADME AND ADMETSAR." Hamdard Journal of Pharmacy 2, no. 2 (2022): 34–40. http://dx.doi.org/10.61744/hjp.v2i2.54.

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Profiling of different pharmacokinetic parameters like the absorption, distribution, metabolism, and elimination known as ADME properties of drug molecules during initial phase of drug development might be beneficial in selection of molecules with less adverse ADME characteristics. ADME screening by in vivo testing is very time consuming, costly, and includes the animals. On the other hand, in silico ADME investigation is cheaper, better and offers correct results rapidly. In the current research study, the in-silico methods, namely SwissADME and admetSAR were used for brief and complete ADME
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Kalajdzija, Natasa, Sanja Podunavac-Kuzmanovic, Dragoljub Cvetkovic, Lidija Jevric, and Strahinja Kovacevic. "Application of multiple linear regression analysis to predict antifungal activity of some benzimidazole derivatives using ADME parameters." Acta Periodica Technologica, no. 44 (2013): 239–47. http://dx.doi.org/10.2298/apt1344239k.

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In this study we were investigated the relationship between the antifungal activity of some benzimidazole derivatives and some absorption, distribution, metabolism and excretion (ADME) parameters. The antifungal activity of studied compounds against Saccharomyces cerevisiae was expressed as the minimal inhibitory concentration (MIC). A statistically significant quantitative structure-activity relationship (QSAR) model for predicting antifungal activity of the investigated benzimidazole derivatives against Saccharomyces cerevisiae was obtained by multiple linear regression (MLR) using ADME para
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Valenzuela-Chavira, Ignacio, Salvador Meneses-Sagrero, Aldo A. Arvizu-Flores, et al. "Molecular Docking of the Cardenolides of Asclepias subulata in the Human p53 Protein Reveals an Interaction in the Cleft of the Y220C Mutant." Current Chemical Biology 15, no. 3 (2021): 222–33. http://dx.doi.org/10.2174/2212796815666211026112056.

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Background and Objective: The objective of the present study is to use docking and ADME analysis to determine if the cardenolides of Asclepias subulata are potential stabilizing drugs of the p53-Y220C mutant. Materials and Methods: Two different receptors, wild-type p53, and the mutant p53-Y220C, were used for docking. Three independent stochastic series were performed, with 60,000 poses considered, and the 30 best poses were selected. ADME analysis was performed using SwissADME. Results: Docking experiments revealed that corotoxigenin 3-O-glucopyranoside and calotropin interact with the cleft
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Klimoszek, Daria, Małgorzata Jeleń, Beata Morak-Młodawska, and Małgorzata Dołowy. "Evaluation of the Lipophilicity of Angularly Condensed Diquino- and Quinonaphthothiazines as Potential Candidates for New Drugs." Molecules 29, no. 7 (2024): 1683. http://dx.doi.org/10.3390/molecules29071683.

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Lipophilicity is one of the most important properties of compounds required to estimate the absorption, distribution, and transport in biological systems, in addition to solubility, stability, and acid–base nature. It is crucial in predicting the ADME profile of bioactive compounds. The study assessed the usefulness of computational and chromatographic methods (thin-layer chromatography in a reversed-phase system, RP-TLC) for estimating the lipophilicity of 21 newly synthesized compounds belonging to diquinothiazines and quinonaphthiazines. In order to obtain reliable values of the relative li
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Wang, Yulan, Jing Xing, Yuan Xu, et al. "In silico ADME/T modelling for rational drug design." Quarterly Reviews of Biophysics 48, no. 4 (2015): 488–515. http://dx.doi.org/10.1017/s0033583515000190.

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AbstractIn recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and toxicity (T) modelling as a tool for rational drug design has received considerable attention from pharmaceutical scientists, and various ADME/T-related prediction models have been reported. The high-throughput and low-cost nature of these models permits a more streamlined drug development process in which the identification of hits or their structural optimization can be guided based on a parallel investigation of bioavailability and safety, along with activity. However, the effectiveness of these
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Imad, Ali TALAB Hamit ALYAR and Saliha ALYAR. "Some DFT calculations and ADME studies on (3 aminomethylpyridine)-5-chloro salicyldiene Schiff Base." INTERNATIONAL JOURNAL OF EMERGING TRENDS IN ENGINEERING AND DEVELOPMENT (IJETED) 15, no. 2 (2025): 9–18. https://doi.org/10.5281/zenodo.15385758.

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<strong>ABSTRACT</strong> <strong>&nbsp;</strong> &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; In this work, the optimized geometry and some geometric and electronic parameters of the (3-aminomethylpyridine)-5-chlorosalicyldiene were calculated. In the theoretical calculations, the stable structure geometry of the isolated molecule in gas phase was investigated under framework of density functional theory (DFT) with B3LYP/6-311++G(d,p) level of theory. Molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis and nonlinear optical properties (NLO) of the titl
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Dissertations / Theses on the topic "ADME parameters"

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Szoltys, Kryštof. "Parametrické CAD systémy a databáze součástí." Master's thesis, Vysoké učení technické v Brně. Fakulta elektrotechniky a komunikačních technologií, 2009. http://www.nusl.cz/ntk/nusl-217957.

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Autodesk Inventor is a full 3D CAD system. This system includes tools for working environment tool, component design tool including information data management and technical support. The target of the first part is to describe the most important new features brought by Autodesk Inventoru 2009 version. In of next chapters the work describes creation common iPart, which is basically different variants set (proportions, material …) of one entity, and preparation before correct publication to the content center, which is a virtual database of all iPart. Also there is presented how to create the co
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Zhang, Mo. "Vers une méthode de restauration aveugle d’images hyperspectrales." Thesis, Rennes 1, 2018. http://www.theses.fr/2018REN1S132.

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Nous proposons dans cette thèse de développer une méthode de restauration aveugle d'images flouées et bruitées où aucune connaissance a priori n'est exigée. Ce manuscrit est composé de trois chapitres : le 1er chapitre est consacré aux travaux de l'état de l'art. Les approches d'optimisation pour la résolution du problème de restauration y sont d'abord discutées. Ensuite les principales méthodes de restauration, dites semi-aveugles car nécessitant un minimum de connaissance a priori sont analysées. Parmi ces méthodes, cinq sont retenues pour évaluation. Le 2ème chapitre est dédié à la comparai
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Book chapters on the topic "ADME parameters"

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Härter, Michael W., Jörg Keldenich, and Walter Schmitt. "Estimation of Physicochemical and ADME Parameters." In Handbook of Combinatorial Chemistry. Wiley-VCH Verlag GmbH & Co. KGaA, 2004. http://dx.doi.org/10.1002/3527603034.ch26.

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Jansson-Löfmark, Rasmus, Christine Ahlström, and Peter Gennemark. "ADME: Assessing Pharmacokinetic–Pharmacodynamic Parameters of Oligonucleotides." In Methods in Molecular Biology. Springer New York, 2019. http://dx.doi.org/10.1007/978-1-4939-9670-4_19.

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Perkin, Valentin O., Grigory V. Antonyan, Eugene V. Radchenko, and Vladimir A. Palyulin. "Web Services for the Prediction of ADMET Parameters Relevant to the Design of Neuroprotective Drugs." In Neuromethods. Springer US, 2023. http://dx.doi.org/10.1007/978-1-0716-3311-3_16.

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He, Bingsheng, and Xiaoming Yuan. "On the Optimal Proximal Parameter of an ADMM-like Splitting Method for Separable Convex Programming." In Springer Proceedings in Mathematics & Statistics. Springer Singapore, 2021. http://dx.doi.org/10.1007/978-981-16-2701-9_8.

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Dong, Xinwen, Shuhan Zhuang, and Sheng Fang. "Local- and Small-Scale Atmospheric Dispersion Modeling Towards Complex Terrain and Building Layout Scenario Using Micro-Swift-Spray." In Springer Proceedings in Physics. Springer Nature Singapore, 2023. http://dx.doi.org/10.1007/978-981-99-1023-6_13.

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AbstractAtmospheric dispersion models (ADMs) have been widely used in simulating the contamination from released pollutants, which supports the emergency response and assist the inverse modeling for unknown source, due to its balance between accuracy and speed of calculation. The Micro-SWIFT-SPRAY modeling system (MSS) is one of the candidates that are able to accurately reproduce the wind and concentration fields with inputs of meteorology, topography, and source information. The obstacle treatments benefit its performance over dense buildings. Applying the optimal parameters to MSS, both the
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McGinnity, Dermot F., and Ken Grime. "ADME Optimization in Drug Discovery." In The Handbook of Medicinal Chemistry. The Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/9781788018982-00298.

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An acceptable human pharmacokinetic profile increases the probability of a promising candidate drug becoming a successful therapy. The development of a mechanistic understanding of the disposition of candidate drugs towards confident predictions of key properties associated with human drug absorption, metabolism, distribution and excretion (ADME) is critical. This is achievable from a consideration of physicochemical properties, data from in vitro assays with human-derived material and from in vivo animal studies. This chapter is targeted at medicinal chemists and drug design teams and provide
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Jaiswal, Pooja, Dr Ravikant Gupta, Dr Sudha Vengurlekar, and Dr Shikha Jaiswal. "PHARMACOKINETICS." In Futuristic Trends in Pharmacy & Nursing Volume 3 Book 3. Iterative International Publishers, Selfypage Developers Pvt Ltd, 2024. http://dx.doi.org/10.58532/v3bapn3ch2.

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Pharmacokinetics is the branch of pharmacology that focuses on the study of how drugs move within the body. It include the processes of drug absorption, distribution, metabolism, and elimination, collectively known as ADME. The main objective of pharmacokinetics is to quantitatively describe the time course and extent of drug concentration at different sites within the body, such as blood plasma, tissues, and organs. This knowledge helps in predicting the drug therapeutic effect, as well as potential side effects and interactions with other drugs. The pharmacokinetic parameters commonly studie
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"Alkyl chain-dependent modulation of blood-brain barrier permeability in N-aryl-tetrahydroisoquinolines." In Book of Abstracts - RAD 2025 Conference. RAD Centre, Niš, Serbia, 2025. https://doi.org/10.21175/rad.abstr.book.2025.21.1.

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Alzheimer disease (AD) is an irreversible progressive neurodegenerative disease that causes failure of cerebral neurons and disability of the affected person to practice normal daily life activities. Despite extensive research efforts, no effective drug capable of significantly slowing or halting neurodegenerative processes has been developed. One of the main challenges in AD drug development is ensuring that therapeutic compounds can efficiently cross the blood-brain barrier (BBB) and reach adequate concentrations in the central nervous system (CNS). This ability is largely influenced by a mo
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Mariappan, Gurusamy, and Anju Kumari. "Virtual Screening and Its Applications in Drug Discovery Process." In Advances in Medical Technologies and Clinical Practice. IGI Global, 2019. http://dx.doi.org/10.4018/978-1-5225-7326-5.ch005.

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Virtual screening plays an important role in the modern drug discovery process. The pharma companies invest huge amounts of money and time in drug discovery and screening. However, at the final stage of clinical trials, several molecules fail, which results in a large financial loss. To overcome this, a virtual screening tool was developed with super predictive power. The virtual screening tool is not only restricted tool small molecules but also to macromolecules such as protein, enzyme, receptors, etc. This gives an insight into structure-based and Ligand-based drug design. VS gives reliable
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M, Mushraff Ali Khan. "Toxicokinetics and Toxicodynamics." In Principles of Medical Toxicology. THINKPLUS PHARMA PUBLICATIONS, 2025. https://doi.org/10.69613/ybs7pq55.

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The knowledge about how the toxic substances enter, distribute through, transform within, and exit the body is fundamental to predicting, preventing, and treating poisonings. Toxicokinetics is the study about absorption of xenobiotics through gastrointestinal, dermal, pulmonary, and parenteral routes, each with distinct characteristics affecting the rate and extent of entry into circulation. Once absorbed, distribution is influenced by factors including protein binding, lipid solubility, and specialized barriers such as the blood-brain and placental interfaces. Metabolism, primarily occurring
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Conference papers on the topic "ADME parameters"

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Zhang, Yuhua, Yue Song, Zhongyu Li, and Junjie Wu. "Bisar Target Parameter Estimation Method Using Admm-De Optimization." In IGARSS 2024 - 2024 IEEE International Geoscience and Remote Sensing Symposium. IEEE, 2024. http://dx.doi.org/10.1109/igarss53475.2024.10641227.

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Oualid, Messili, Chaabna Abdelhani, and Semcheddine Samia. "ADM1-Guided Optimization of anaerobic digestion Model Parameters via Whale Optimization Algorithm." In 2024 International Conference on Advances in Electrical and Communication Technologies (ICAECOT). IEEE, 2024. https://doi.org/10.1109/icaecot62402.2024.10828734.

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Thanmayalaxmi, D., A. Suvitha, Akumalla Sanath Kumar, K. Gugan, and Shivraj R. Maidur. "Spectral investigations, NLO, NBO, HOMO-LUMO, MEP, ADME parameters of 2-methyl-p-benzoquinone using quantum computations and CADD technique." In PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON ADVANCED MATERIALS: ICAM 2019. AIP Publishing, 2019. http://dx.doi.org/10.1063/1.5130247.

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Bešlo, Drago, Dejan Agić, Vesna Rastija, Maja Karnaš, Domagoj Šubarić, and Bono Lučić. "Analysis of prediction of water solubility and lipophilicity of coumarins by free cheminformatics tools." In 2nd International Conference on Chemo and Bioinformatics. Institute for Information Technologies, University of Kragujevac, 2023. http://dx.doi.org/10.46793/iccbi23.657d.

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Pharmacokinetics of drugs involves the study of the drug’s path through the body, from its introduction to its final excretion from the body (Absorption, Distribution, Metabolism, and Excretion (ADME)). The basis of pharmacokinetic tests provides insight into the behavior of the tested substance after it is introduced into the body. They include consideration of the physicochemical properties of the medicinal substance, as well as its biopharmaceutical properties. Experimental measurements are often demanding and take a long time to conclude the continuation of further research, whether it is
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Yu, Yang, Qiyue Yin, Junge Zhang, Pei Xu, and Kaiqi Huang. "ADMN: Agent-Driven Modular Network for Dynamic Parameter Sharing in Cooperative Multi-Agent Reinforcement Learning." In Thirty-Third International Joint Conference on Artificial Intelligence {IJCAI-24}. International Joint Conferences on Artificial Intelligence Organization, 2024. http://dx.doi.org/10.24963/ijcai.2024/34.

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Parameter sharing is a common strategy in multi-agent reinforcement learning (MARL) to make the training more efficient and scalable. However, applying parameter sharing among agents indiscriminately hinders the emergence of agents diversity and degrades the final cooperative performance. To better balance parameter sharing and agents diversity, we propose a novel Agent-Driven Modular Network (ADMN), where agents share a base network consisting of multiple specialized modules, and each agent has its own routing to connect these modules. In ADMN, modules are shared among agents to improve the t
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Quan, Ning, and Harrison Kim. "Iteration Complexity of the Alternating Direction Method of Multipliers for Quasi-Separable Problems in Multi-Disciplinary Design Optimization." In ASME 2014 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2014. http://dx.doi.org/10.1115/detc2014-35066.

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The Alternating Direction Method of Multipliers (ADMM) is a distributed algorithm suitable for quasi-separable problems in Multi-disciplinary Design Optimization. Previous authors have studied the convergence and complexity of the ADMM algorithm by treating it as an instance of the proximal point algorithm. In this paper, those previous results are extended to an alternate form of the ADMM algorithm applied to the quasi-separable problem. Secondly, a dynamic penalty parameter updating heuristic for the ADMM algorithm is introduced and compared against a previously proposed updating heuristic.
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Wang, Xiran, and Stanley H. Chan. "Parameter-free Plug-and-Play ADMM for image restoration." In 2017 IEEE International Conference on Acoustics, Speech and Signal Processing (ICASSP). IEEE, 2017. http://dx.doi.org/10.1109/icassp.2017.7952371.

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Breschi, Valentina, Alberto Bemporad, and Ilya Kolmanovsky. "An ADMM-based approach for multi-class recursive parameter estimation." In 2021 60th IEEE Conference on Decision and Control (CDC). IEEE, 2021. http://dx.doi.org/10.1109/cdc45484.2021.9683108.

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Aghamiry, H., A. Gholami, and S. Operto. "Multi-Parameter ADMM-Based Wavefield Reconstruction Inversion in VTI Acoustic Media." In 81st EAGE Conference and Exhibition 2019. European Association of Geoscientists & Engineers, 2019. http://dx.doi.org/10.3997/2214-4609.201900871.

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Jie, Li, Lei Dou, Qi Zhao, Bin Qiao, Jiayong Liu, and Wei Zhang. "Energy Dissipation Characteristics Analysis of Automotive Vibration PID Control Based on Adaptive Differential Evolution Algorithm." In WCX SAE World Congress Experience. SAE International, 2024. http://dx.doi.org/10.4271/2024-01-2287.

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&lt;div class="section abstract"&gt;&lt;div class="htmlview paragraph"&gt;To address the issue of PID control for automotive vibration, this paper supplements and develops the evaluation of automotive vibration characteristics, and proposes a vibration response quantity for evaluating the energy dissipation characteristics of automotive vibration. A two-degree-of-freedom single wheel model for automotive vibration control is established, and the conventional vibration response variables for ride comfort evaluation and the energy consumption vibration response variables for energy dissipation c
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