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Relevant bibliographies by topics / ADMET parameters

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Academic literature on the topic 'ADMET parameters'

Author: Grafiati

Published: 7 June 2025

Last updated: 2 August 2025

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Journal articles on the topic "ADMET parameters"

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Sonawane, Ganesh, Shweta Sharma, and Ritu Gilhotra. "In silico Analysis of 1,3,4-Oxadiazoles as Potential BCL-2 Inhibitor for Cancer Treatment." Asian Journal of Chemistry 36, no. 5 (2024): 1072–88. http://dx.doi.org/10.14233/ajchem.2024.31342.

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The possible efficacy of 1,3,4-oxadiazoles as B-cell lymphoma 2 (BCL-2) inhibitors for cancer treatment is investigated in this study using in silico approaches such as molecular docking, ADME and toxicity prediction. Molecular docking studies predict the binding affinities and binding modes of a series of 1,3,4-oxadiazole derivatives with the BCL-2 protein. The results revealed that the compounds with strong interactions and favourable binding modes, indicating their potential as BCL-2 inhibitors. An ADMET analysis assesses the pharmacokinetic properties and potential toxicity of the identifi

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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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Poornima, Devi*1 Virendra Kumar2 Vikas Singh3 Alka Singh4. "Computational, Molecular Docking, ADME/T And AIM Investigations Of 7-(4-Nitrophenyl) Benzo [6,7] Chromeno[3,2-E] Pyrido[1,2-A] Pyrimidin-6(7H)-One." International Journal of Pharmaceutical Sciences 3, no. 3 (2025): 3946–2966. https://doi.org/10.5281/zenodo.15104734.

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In the present research work, 7-(4-nitrophenyl) benzo [6,7] chromeno [3,2-e] pyrido [1,2-a] pyrimidin-6(7H)-one was synthesized by multicomponent reaction (MCR) with β-naphthol and 4-nitrobenzaldehyde. The synthesized product was obtained in a good yield, and its structures was established based on UV-Vis, FT-IR, 1H NMR, 13C NMR, and HRMS analysis. To validate the experimental findings, in-silico studies of one synthesized compound 6 were done with the help of density functional theory (DFT) at B3LYP/6-311G(d,p) level. Ultra-violet, IR, molecular electrostatic potential, NLO, NBO, thermod

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Gleeson, Paul, Gianpaolo Bravi, Sandeep Modi, and Daniel Lowe. "ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters." Bioorganic & Medicinal Chemistry 17, no. 16 (2009): 5906–19. http://dx.doi.org/10.1016/j.bmc.2009.07.002.

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Kadela-Tomanek, Monika, Maria Jastrzębska, Elwira Chrobak, and Ewa Bębenek. "Lipophilicity and ADMET Analysis of Quinoline-1,4-quinone Hybrids." Pharmaceutics 15, no. 1 (2022): 34. http://dx.doi.org/10.3390/pharmaceutics15010034.

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Lipophilicity is one of the basic properties of a potential drug determining its solubility in non-polar solvents and, consequently, its ability to passively penetrate the cell membrane, as well as the occurrence of various pharmacokinetic processes, including adsorption, distribution, metabolism, excretion, and toxicity (ADMET). Heterocyclic compounds containing a nitrogen atom play a significant role in the search for new drugs. In this study, lipophilicity as well as other physicochemical, pharmacokinetic and toxicity properties affecting the bioavailability of the quinolone-1,4-quinone hyb

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Gleeson, M. Paul, Anne Hersey, Dino Montanari, and John Overington. "Probing the links between in vitro potency, ADMET and physicochemical parameters." Nature Reviews Drug Discovery 10, no. 3 (2011): 197–208. http://dx.doi.org/10.1038/nrd3367.

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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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Dulsat, Júlia, Blanca López-Nieto, Roger Estrada-Tejedor, and José I. Borrell. "Evaluation of Free Online ADMET Tools for Academic or Small Biotech Environments." Molecules 28, no. 2 (2023): 776. http://dx.doi.org/10.3390/molecules28020776.

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For a new molecular entity (NME) to become a drug, it is not only essential to have the right biological activity also be safe and efficient, but it is also required to have a favorable pharmacokinetic profile including toxicity (ADMET). Consequently, there is a need to predict, during the early stages of development, the ADMET properties to increase the success rate of compounds reaching the lead optimization process. Since Lipinski’s rule of five, the prediction of pharmacokinetic parameters has evolved towards the current in silico tools based on empirical approaches or molecular modeling.

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Rasyid, Herlina, Riska Mardiyanti, Ihsanul Arief, and Wahyu Dita Saputri. "An Insight of Cryptocarya Secondary Metabolites as Anticancer P388: Study of Molecular Docking and ADMET Properties." Molekul 18, no. 1 (2023): 89. http://dx.doi.org/10.20884/1.jm.2023.18.1.6364.

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Secondary metabolites isolated from Cryptocarya was known to have various activity especially their cytotoxicity in P388 cell. There were two species of Cryptocarya studied in this research that were Cryptocarya konishii and Cryptocarya lucida. In both species, 8 isolate compounds had bioactivity as anticancer in P388 cells. This study aimed to know the binding affinity and ADMET properties of each isolated compound through P-glycoprotein substrate since this protein was reported to be responsible for the inhibition of P388 cells. Molecular docking was performed using AutoDock4 and AutoDockToo

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Klimoszek, Daria, Małgorzata Jeleń, Małgorzata Dołowy, and Beata Morak-Młodawska. "Study of the Lipophilicity and ADMET Parameters of New Anticancer Diquinothiazines with Pharmacophore Substituents." Pharmaceuticals 17, no. 6 (2024): 725. http://dx.doi.org/10.3390/ph17060725.

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Lipophilicity is one of the principal parameters that describe the pharmacokinetic behavior of a drug, including its absorption, distribution, metabolism, elimination, and toxicity. In this study, the lipophilicity and other physicochemical, pharmacokinetic, and toxicity properties that affect the bioavailability of newly synthesized dialkylaminoalkyldiquinothiazine hybrids as potential drug candidates are presented. The lipophilicity, as RM0, was determined experimentally by the RP-TLC method using RP18 plates and acetone–TRIS buffer (pH 7.4) as the mobile phase. The chromatographic parameter

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Book chapters on the topic "ADMET parameters"

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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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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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Chandrasekaran, Balakumar, Sara Nidal Abed, Omar Al-Attraqchi, Kaushik Kuche, and Rakesh K. Tekade. "Computer-Aided Prediction of Pharmacokinetic (ADMET) Properties." In Dosage Form Design Parameters. Elsevier, 2018. http://dx.doi.org/10.1016/b978-0-12-814421-3.00021-x.

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Madala, Sanjay, S. S. V. Kiran K, and Burra V. L. S. Prasad. "In Silico Design of Natural Compound-Derived Novel Inhibitors Against RdRP OF SARS-CoV-2." In Current Trends in Drug Discovery, Development and Delivery (CTD4-2022). Royal Society of Chemistry, 2023. http://dx.doi.org/10.1039/9781837671090-00142.

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RNA dependent RNA polymerase (RdRp), an important class of nucleic acid polymerases, encoded by RNA viruses such as SARS-CoV-2, has been a major drug target against viral diseases. Among the twenty-nine SARS-CoV-2 encoded proteins, RdRp is referred to as Non-Structural Protein 12 (Nsp12). Obtaining novel RdRp inhibitors is one of the crucial strategies in developing fast therapeutics against COVID-19. The NCI natural compound database containing 250 thousand small molecules was docked against the available 3D structure of SARS-CoV-2 RdRp (PDB ID: 7BV2). The molecules with best docking scores w

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Franks, Steven. "Voice Alternations." In Parameters of Slavic Morphosyntax. Oxford University PressNew York, NY, 1995. http://dx.doi.org/10.1093/oso/9780195089707.003.0008.

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Abstract This chapter investigates voice-altering morphemes in the various Slavic languages and their interaction with null subjects in finite clauses.1 After a brief consideration of the general nature of passive and middle voice, the bulk of the chapter treats the properties and distribution of various Slavic constructions involving “passive” participial and reflexive morphology. The canonical passive pattern is for there to be a nominative subject bearing the identical semantic role that the accusative object would have in the active counterpart. We shall see, however, that various Slavic l

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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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Dunajski, Maciej. "Symmetry reductions and the integrable chiral model." In Solitons, Instantons, and Twistors, 2nd ed. Oxford University PressOxford, 2024. http://dx.doi.org/10.1093/oso/9780198872535.003.0008.

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Abstract Most integrable systems arise as symmetry reductions of ASDYM, where the potential one-form is assumed not to depend on one or more coordinates on the space-time. The resulting system will admit a (reduced) Lax pair with a spectral parameter as well as a twistor correspondence, and thus will be integrable. This leads to a classification of those integrable systems that can be obtained by reduction from the ASDYM equations as well as a unification of the theory of these equations by reduction of the corresponding theory for the ASDYM equations. We describe this reduction process with a

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Dunajski, Maciej. "Symmetry reductions and the integrable chiral model." In Solitons, Instantons, and Twistors. Oxford University PressOxford, 2009. http://dx.doi.org/10.1093/oso/9780198570622.003.0008.

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Abstract Most integrable systems arise as symmetry reductions of ASDYM, where the potential one-form is assumed not to depend on one or more coordinates on the space-time. The resulting system will admit a (reduced) Lax pair with a spectral parameter as well as a twistor correspondence, and thus will be integrable. This leads to a classification of those integrable systems that can be obtained by reduction from the ASDYM equations as well as a unification of the theory of these equations by reduction of the corresponding theory for the ASDYM equations. The programme of reducing the ASDYM equat

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Conference papers on the topic "ADMET parameters"

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Carpencov, Serghei, and Veaceslav Kulcitki. "Docking and admet studies of manoiloxide derivatives." In Scientific seminar with international participation "New frontiers in natural product chemistry". Institute of Chemistry, Republic of Moldova, 2023. http://dx.doi.org/10.19261/nfnpc.2023.ab13.

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Manoiloxide is a labdane type diterpenoid that can be synthesized from commercially available sclareol. Derivatives of this substance contain the scaffold of forskolin 1 and potentially bind to the active site of adenylate cyclase (PDB 1ab8) showing cytotoxic and cytostatic activity. We report in the current communication the use of Autodock vina and Molegro Virtual Docker software packages for the prediction of the approximate values of binding affinity to the active site of this protein of a series of manoyloxide derivatives. The prediction of the probable adsorption, transportation and toxi

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Cardenas, Joselyn, and Calvin M. Stewart. "Tensile Properties of Polylactic Acid (PLA) Additive Manufactured Parts." In ASME 2015 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2015. http://dx.doi.org/10.1115/imece2015-52274.

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In the advancement of Additive Manufacturing (AM) technologies, 3D desktop printers have become an accessible solution to address the current manufacturing practices for most industries and the general public. This study explores the effect default build parameters have on the tensile properties of additive manufactured parts by comparing the Young’s Modulus and tensile strength of polylactic acid (PLA) in the elastic region before and after the AM process through experiments and numerical simulations. The build parameters are specified via MakerBot Desktop — the file preparation software for

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Banks, H. T., R. C. Smith, and Yun Wang. "Parameter Estimation for an Imperfectly Clamped Plate: Numerical Examples." In ASME 1995 Design Engineering Technical Conferences collocated with the ASME 1995 15th International Computers in Engineering Conference and the ASME 1995 9th Annual Engineering Database Symposium. American Society of Mechanical Engineers, 1995. http://dx.doi.org/10.1115/detc1995-0665.

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Abstract The problems associated with maintaining truly fixed (zero displacement and slope) or simple (zero displacement and moment) boundary conditions in applications involving vibrating structures have led to the development of models which admit slight rotation and displacement at the boundaries. In this paper, numerical examples demonstrating the dynamics of a model for a circular plate with imperfectly clamped boundary conditions are presented. The latitude gained when using the model for estimating parameters through fit-to-data techniques is also demonstrated. Through these examples, t

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Zhang, Xinyao, Jianbo Yi, Meng Hu, and Binghe Feng. "Research on Parameter Correlation and Regression Modeling of Shear Strength Indicators." In ADMIT 2023: 2023 2nd International Conference on Algorithms, Data Mining, and Information Technology. ACM, 2023. http://dx.doi.org/10.1145/3625403.3625420.

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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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Franco, Fermin, and Yasuhide Fukumoto. "Mathematical models for turbulent round jets based on “ideal” and “lossy” conservation of mass and energy." In ILASS2017 - 28th European Conference on Liquid Atomization and Spray Systems. Universitat Politècnica València, 2017. http://dx.doi.org/10.4995/ilass2017.2017.4778.

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We propose mathematical models for turbulent round atomized liquid jets that describe its dynamics in a simplebut comprehensive manner with the apex angle of the cone being the main disposable parameter. The basic assumptions are that (i) the jet is statistically stationary and that (ii) it can be approximated by a mixture of two fluids with the phases in local dynamic equilibrium, or so-called locally homogeneous flow (LHF). The models differ in their particular balance of explanatory capability and precision. To derive them we impose partial conservation of the initial mass and energy fluxes

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Almestiri, Saleh M., Andrew P. Murray, and David H. Myszka. "Spherical Linkages Analysis and Synthesis by Special Unitary Matrices for Solution via Numerical Algebraic Geometry." In ASME 2017 International Design Engineering Technical Conferences and Computers and Information in Engineering Conference. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/detc2017-68318.

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Numerical algebraic geometry is the field that studies the computation and manipulation of the solution sets of systems of polynomial equations. The goal of this paper is to formulate spherical linkages analysis and design problems via a method suited to employ the tools of numerical algebraic geometry. Specifically, equations are developed using special unitary matrices that naturally use complex numbers to express physical and joint parameters in a mechanical system. Unknown parameters expressed as complex numbers readily admit solution by the methods of numerical algebraic geometry. This wo

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Camargo, Priscila, Alan D. A. Carneiro, and Uéverton S. Santos. "Complexidade Parametrizada de Cliques e Conjuntos Independentes em Grafos Prismas Complementares." In III Encontro de Teoria da Computação. Sociedade Brasileira de Computação - SBC, 2018. http://dx.doi.org/10.5753/etc.2018.3166.

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The complementary prism GG¯ arises from the disjoint union of the graph G and its complement G¯ by adding the edges of a perfect matching joining pairs of corresponding vertices of G and G¯. The classical problems of graph theory, clique and independent set were proved NP-complete when the input graph is a complemantary prism. In this work, we study the complexity of both problems in complementary prisms graphs from the parameterized complexity point of view. First, we prove that these problems have a kernel and therefore are Fixed-Parameter Tractable (FPT). Then, we show that both problems do

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Ploen, Scott R., and Frank C. Park. "A Coordinate Invariant Formulation of the Dynamics of Cooperating Robot Systems." In ASME 1996 Design Engineering Technical Conferences and Computers in Engineering Conference. American Society of Mechanical Engineers, 1996. http://dx.doi.org/10.1115/96-detc/mech-1160.

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Abstract In this article we formulate the dynamics of cooperating robot systems using standard ideas and notation from the theory of Lie groups. Beginning with the coordinate-invariant formulation of robot dynamics introduced in Ploen and Park (1995), we extend these results to develop the equations of motion of a system of N cooperating robots manipulating a common workpiece. In the resulting dynamic equations the mass matrix, Jacobian, Coriolis, and gravity terms of the closed chain system admit concise block-triangular factorizations in terms of simple linear operators on se(3), the Lie alg

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Ganian, Robert, Viktoriia Korchemna, and Stefan Szeider. "Revisiting Causal Discovery from a Complexity-Theoretic Perspective." 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.2024/374.

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Causal discovery seeks to unveil causal relationships (represented as a so-called causal graph) from observational data. This paper investigates the complex relationship between the graph structure and the efficiency of constraint-based causal discovery algorithms. Our main contributions include (i) a near-tight characterization of which causal graphs admit a small d-separating set for each pair of vertices and thus can potentially be efficiently recovered by a constraint-based causal discovery algorithm, (ii) the explicit construction of a sequence of causal graphs on which the influential PC

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Reports on the topic "ADMET parameters"

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Lutz, Carsten, and Ulrike Sattler. The Complexity of Reasoning with Boolean Modal Logics (Extended Version). Aachen University of Technology, 1999. http://dx.doi.org/10.25368/2022.105.

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Since Modal Logics are an extension of Propositional Logic, they provide Boolean operators for constructing complex formulae. However, most Modal Logics do not admit Boolean operators for constructing complex modal parameters to be used in the box and diamond operators. This asymmetry is not present in Boolean Modal Logics, in which box and diamond quantify over arbitrary Boolean combinations of atomic model parameters.

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