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Journal articles on the topic 'ADME Prediction'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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1

Liu, Ke, Xiangyan Sun, Lei Jia, et al. "Chemi-Net: A Molecular Graph Convolutional Network for Accurate Drug Property Prediction." International Journal of Molecular Sciences 20, no. 14 (2019): 3389. http://dx.doi.org/10.3390/ijms20143389.

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Absorption, distribution, metabolism, and excretion (ADME) studies are critical for drug discovery. Conventionally, these tasks, together with other chemical property predictions, rely on domain-specific feature descriptors, or fingerprints. Following the recent success of neural networks, we developed Chemi-Net, a completely data-driven, domain knowledge-free, deep learning method for ADME property prediction. To compare the relative performance of Chemi-Net with Cubist, one of the popular machine learning programs used by Amgen, a large-scale ADME property prediction study was performed on-s

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Katole, Ravindra Madhukar, Mukesh Kumar Sharma, and Chetan Kumar Joshi. "PREDICTION OF BIOLOGICAL ACTIVITIES OF A. SQUAMOSA BIOACTIVE COMPOUNDS BY-SILICO DESIGN." Journal of Advanced Scientific Research 12, no. 03 (2021): 119–23. http://dx.doi.org/10.55218/jasr.202112316.

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Annona squamosa L. belongs to the Annonaceae family and is one of the basic dietary plants with edible fruits and is called "custard apple. The aim of our study was to carry out to PASS Predication investigate potential Prediction of Activity Spectra for phytoconstituents from Alpinia calcarata namely Acetogenins, Isoquinoline, Quercetin 3 Oglucoside, phenanthrene and Anoreticuin towards many deasease. Server based in silico pass prediction of the compounds was performed. Selected phytochemicals were also analyzed for ADME/T properties using the ADMET protocol. Among a wide range of predicting

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Bououden, Walid, and Yacine Benguerba. "Designing, Cytotoxic Evaluation, Molecular Docking and in Silico Pharmacokinetic Prediction of New Hydrocortisone Derivatives as Anti-Asthmatics Drugs." Journal of Drug Delivery and Therapeutics 10, no. 4 (2020): 8–16. http://dx.doi.org/10.22270/jddt.v10i4.4128.

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A series of new 20 corticosteroids were subjected to molecular property prediction. The Molecular, Physicochemical, and Biological properties were determined using Molinspiration Cheminformatics software. These compounds were further subjected to Toxicity Predictions using the Osiris Software. The calculated drug-related properties of the designed molecules were similar to those found in most marketed drugs. Amongst the proposed molecules, fourteen promising candidates can be considered as promising structures for the synthesis of new and more effective anti-asthmatic drugs. Result indicates t

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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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Khare, Soumya, Tanushree Chatterjee, Shailendra Gupta, and Patel Ashish. "Bioavailability predictions, pharmacokinetics and drug-likeness of bioactive compounds from Andrographis paniculata using Swiss ADME." MGM Journal of Medical Sciences 10, no. 4 (2023): 651–59. http://dx.doi.org/10.4103/mgmj.mgmj_245_23.

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Abstract Background: Earlier research on Andrographis paniculata focused on documenting their bioactive compounds profiles and traditional use. Before making a drug-like substance prediction using information from in silico experimental models, the current work aimed to examine and analyze the ADMET properties. This study assessed the drug-likeness and ADMET characteristics of bioactive compounds from A. paniculata. Materials and Methods: The current study will be the first to use the free online tool Swiss ADME to report the ADME characteristics of A. paniculata. The ADME properties of 10 bio

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Shao, Changheng, Fengjing Shao, Song Huang, Rencheng Sun, and Tao Zhang. "An Evolved Transformer Model for ADME/Tox Prediction." Electronics 13, no. 3 (2024): 624. http://dx.doi.org/10.3390/electronics13030624.

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Drug discovery aims to keep fueling new medicines to cure and palliate many ailments and some untreatable diseases that still afflict humanity. The ADME/Tox (absorption, distribution, metabolism, excretion/toxicity) properties of candidate drug molecules are key factors that determine the safety, uptake, elimination, metabolic behavior and effectiveness of drug research and development. The predictive technique of ADME/Tox drastically reduces the fraction of pharmaceutics-related failure in the early stages of drug development. Driven by the expectation of accelerated timelines, reduced costs

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Jyoti V. Mali, Jyoti V. Mali, Pratibha R. Adnaik Pratibha R. Adnaik, and Rahul S. Adnaik Rahul S. Adnaik. "Computational ADME Modeling of Selected Terpenoids Using Swiss ADME." International Journal of Pharmaceutical Research and Applications 10, no. 3 (2025): 1704–16. https://doi.org/10.35629/4494-100317041716.

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Terpenoids, a large and diverse class of naturally occurring organic compounds, have shown significant therapeutic potential, including antimicrobial, anticancer, and anti-inflammatory properties. However, the pharmacokinetic behavior of terpenoids, particularly their absorption, distribution, metabolism, and excretion (ADME) profiles, remains a critical factor in their drug development process. Computational ADME modeling has emerged as a powerful tool for earlystage screening of bioactive compounds, enabling the efficient prediction of pharmacokinetic properties and drug-likeness. This revie

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Bang, Dongmin, Juyeon Kim, Haerin Song, and Sun Kim. "ADME-drug-likeness: enriching molecular foundation models via pharmacokinetics-guided multi-task learning for drug-likeness prediction." Bioinformatics 41, Supplement_1 (2025): i352—i361. https://doi.org/10.1093/bioinformatics/btaf259.

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Abstract Summary Recent breakthroughs in AI-driven generative models enable the rapid design of extensive molecular libraries, creating an urgent need for fast and accurate drug-likeness evaluation. Traditional approaches, however, rely heavily on structural descriptors and overlook pharmacokinetic (PK) factors such as absorption, distribution, metabolism, and excretion (ADME). Furthermore, existing deep-learning models neglect the complex interdependencies among ADME tasks, which play a pivotal role in determining clinical viability. We introduce ADME-DL (drug likeness), a novel two-step pipe

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Boobis, Alan, Ursula Gundert-Remy, Pierre Kremers, Panos Macheras, and Olavi Pelkonen. "In silico prediction of ADME and pharmacokinetics." European Journal of Pharmaceutical Sciences 17, no. 4-5 (2002): 183–93. http://dx.doi.org/10.1016/s0928-0987(02)00185-9.

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Winkler, D. A. "Neural networks in ADME and toxicity prediction." Drugs of the Future 29, no. 10 (2004): 1043. http://dx.doi.org/10.1358/dof.2004.029.10.863395.

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Safitri, Any Fira, Risma Risma, Olivia Mahardani Adam, and Danny W. Danandjaja. "The In silico Study: Curcumin Potential As A Topoisomerase Enzyme Inhibitor in The Replication Process of Plasmodium Falciparum That Causes Cerebral Malaria." Eduvest - Journal of Universal Studies 5, no. 1 (2025): 628–38. https://doi.org/10.59188/eduvest.v5i1.50044.

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Turmeric (Curcuma longa) contains the active compound curcumin, which has antiprotozoal, antimalarial, anti-inflammatory effects. This study aims to ignite the potential of curcumin, which has the potential as an antiprotozoal through inhibition of Plasmodium Falciparim replication through the topoisomerase enzyme. The method used in this study is the One Shot Experimental Study, with several stages including preparation of active compounds, prediction of active substance binding energy, prediction of compound binding, molecular docking, prediction of ADME (absorption, distribution, metabolism

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Pareek, Varun, Lakshya Tuteja, Lokendra Sharma, Susheel Kumar, and Noopur Verma. "Revolutionizing Drug Design with Artificial Intelligence: A Comprehensive Review of Techniques, Applications, and Case Studies." Journal of Pharmaceutical Research 22, no. 3 (2023): 103–12. http://dx.doi.org/10.18579/jopcr/v22.3.23.54.

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Introduction: Artificial intelligence (AI) has the potential to revolutionize drug design and discovery by significantly reducing the time and costs involved in developing new drugs. This literature review aims to explore the use of AI in drug design, focusing on virtual screening, de novo drug design, and prediction of ADME properties. Objective: The objective of this review is to provide an overview of the AI techniques used in drug design and their applications in virtual screening, de novo drug design, and prediction of ADME properties. The review also aims to summarize the advantages and

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Islam, Md Ataul, Appaji Baburao Mandhare, Prashant Bhavar, and Uday Surampudi. "Abstract A024: AI-Integrated Framework for Predicting ADME and Toxicological Profiles: A Hybrid Data- and Physics-Driven Approach." Clinical Cancer Research 31, no. 13_Supplement (2025): A024. https://doi.org/10.1158/1557-3265.aimachine-a024.

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Abstract Reliable early-stage prediction of ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicity profiles is a cornerstone of efficient drug discovery. We present an artificial intelligence (AI) assisted, comprehensive, and well-validated platform that integrates machine learning (ML) algorithms with physics-based modelling to predict key pharmacokinetic and safety parameters of small-molecule candidates. The model was developed using deep learning-based Multi-Layer Perceptron (MLP DNN) and Random Forests (RF), trained with the descriptors generated from a proprietary datase

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Yamashita, Fumiyoshi, and Mitsuru Hashida. "In silico prediction and control of ADME properties." Drug Delivery System 18, no. 1 (2003): 22–29. http://dx.doi.org/10.2745/dds.18.22.

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Colmenarejo, Gonzalo. "In Silico ADME Prediction: Data Sets and Models." Current Computer Aided-Drug Design 1, no. 4 (2005): 365–76. http://dx.doi.org/10.2174/157340905774330318.

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Awale, Mahendra, Sereina Riniker, and Christian Kramer. "Matched Molecular Series Analysis for ADME Property Prediction." Journal of Chemical Information and Modeling 60, no. 6 (2020): 2903–14. http://dx.doi.org/10.1021/acs.jcim.0c00269.

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Subramanian, Kalyanasundaram. "truPK – human pharmacokinetic models for quantitative ADME prediction." Expert Opinion on Drug Metabolism & Toxicology 1, no. 3 (2005): 555–64. http://dx.doi.org/10.1517/17425255.1.3.555.

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Docci, Luca, Neil Parrott, Stephan Krähenbühl, and Stephen Fowler. "Application of New Cellular and Microphysiological Systems to Drug Metabolism Optimization and Their Positioning Respective to In Silico Tools." SLAS DISCOVERY: Advancing the Science of Drug Discovery 24, no. 5 (2019): 523–36. http://dx.doi.org/10.1177/2472555219831407.

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New cellular model systems for drug metabolism applications, such as advanced 2D liver co-cultures, spheroids, and microphysiological systems (MPSs), offer exciting opportunities to reproduce human biology more closely in vitro with the aim of improving predictions of pharmacokinetics, drug–drug interactions, and efficacy. These advanced cellular systems have quickly become established for human intrinsic clearance determination and have been validated for several other absorption, distribution, metabolism, and excretion (ADME) applications. Adoption will be driven through the demonstration of

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Xiong, Yi, Yanhua Qiao, Daisuke Kihara, Hui-Yuan Zhang, Xiaolei Zhu, and Dong-Qing Wei. "Survey of Machine Learning Techniques for Prediction of the Isoform Specificity of Cytochrome P450 Substrates." Current Drug Metabolism 20, no. 3 (2019): 229–35. http://dx.doi.org/10.2174/1389200219666181019094526.

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Background:Determination or prediction of the Absorption, Distribution, Metabolism, and Excretion (ADME) properties of drug candidates and drug-induced toxicity plays crucial roles in drug discovery and development. Metabolism is one of the most complicated pharmacokinetic properties to be understood and predicted. However, experimental determination of the substrate binding, selectivity, sites and rates of metabolism is time- and recourse- consuming. In the phase I metabolism of foreign compounds (i.e., most of drugs), cytochrome P450 enzymes play a key role. To help develop drugs with proper

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Castro, Leandro L., Leide C. S. Picanço, Jaderson V. Silva та ін. "Proposition of Potential GSK-3β Inhibitors for the Treatment of Alzheimer’s Disease: A Molecular Modeling Study". Current Computer-Aided Drug Design 16, № 5 (2020): 541–54. http://dx.doi.org/10.2174/1573409915666191015110734.

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Introduction: The enzyme Glycogen Synthase Kinase 3-β (GSK-3β) is related to neuronal cell degeneration, representing a promising target to treat Alzheimer’s Disease (AD). Methods: In this work, we performed a molecular modeling study of existing GSK-3β inhibitors by means of evaluation of their IC50 values, derivation of a pharmacophore model, molecular docking simulations, ADME/Tox properties predictions, molecular modifications and prediction of synthetic viability. Results: In this manner, inhibitor 15 (CID 57399952) was elected a template molecule, since it demonstrated to bear relevant s

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Wagh, Miss Hrutuja. "TRIPHALA: Insilico ADME and Toxicity Prediction by Comparison of Existing Software." International Journal for Research in Applied Science and Engineering Technology 11, no. 10 (2023): 1690–95. http://dx.doi.org/10.22214/ijraset.2023.56234.

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Abstract: Triphala is traditional indian medicine and it is made up of two words TRI+PHALA which means three fruits that are Indian gooseberry {Emblica officinalis} member of family Euphorbiaceae, Black myrobalan {Terminalia chebula} member of family combertaceae Haritaki {Terminalia chebulia] member of family combertaceae. It is a polyphenolic compounds under tannins category and its chemical constituents are Gallic acid, Ellagic acid, Chebulinic acid, Chebulagic acid, Terflavin-A, Corilagin. It balances and rejenuvates the ‘Tridosha Rasayan ’,i.e, Vatta,Pitta and kapaha.The pharmacological a

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Listyani, Tiara Ajeng, Fazlin Fauzi, Ariyanti Ariyanti, and Tatiana Siska Wardani. "In Silico Adme and Toxicity Studies of Derivative Phthalimide Compounds as Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor." Proceedings of the International Conference on Nursing and Health Sciences 3, no. 1 (2022): 17–26. http://dx.doi.org/10.37287/picnhs.v3i1.1109.

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Phthalimide derivate compounds was reported as a new class of nonnucleoside reverse tranckriptase inhibitors. The aim of this research is to determine the prediction of absorption, distribution, metabolism, and excretion (ADME) as well as the toxicity test of phthalimide-derived compounds which have the best potential as HIV-1 reverse transcriptase enzyme inhibitors. This study used an in silico approach to predict oral bioavailability and toxicity. The prediction of the ADME in this study using SwissADME which is run online where thirty-three phthalimide derivate compounds have molecular weig

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Celik, Ismail, Meryem Erol, and Gulcan Kuyucuklu. "Molecular modeling, density functional theory, ADME prediction and antimicrobial activity studies of 2-(substituted)oxazolo[4,5-b]pyridine derivatives." New Journal of Chemistry 45, no. 25 (2021): 11108–18. http://dx.doi.org/10.1039/d1nj00701g.

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Lombardo, Franco, Eric Gifford, and Marina Shalaeva. "In Silico ADME Prediction: Data, Models, Facts and Myths." Mini-Reviews in Medicinal Chemistry 3, no. 8 (2003): 861–75. http://dx.doi.org/10.2174/1389557033487629.

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Yang, Ming, Jialei Chen, Liwen Xu, et al. "A novel adaptive ensemble classification framework for ADME prediction." RSC Advances 8, no. 21 (2018): 11661–83. http://dx.doi.org/10.1039/c8ra01206g.

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Hlibov, Eugen K., Viktoriia S. Moskvina, Yehor S. Malets, and Volodymyr P. Khilya. "Exploring aminomethylcoumarins: versatile synthesis, structural diversity, and ADME prediction." Ukr. Bioorg. Acta 2023, Vol. 18, N2 18, no. 2 (2023): 22–30. http://dx.doi.org/10.15407/bioorganica2023.02.022.

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This research presents a highly efficient method for synthesizing diverse aminomethylcoumarin libraries through the interaction of Mannich bases of coumarins and primary amines. The developed amination process demonstrated versatility and compatibility with various substituents. Reactions were completed within short timeframes, yielding high-purity products with substantial yields, as well as facilitating the scale-up of the process. The synthesized derivatives exhibited structural diversity, incorporating carboxylic and amino groups, as well as amide, hydrazide, and hydroxamic acid moieties.

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Santos Borges, R., A. P. Salgado Mendes, B. H. Souza e Silva, C. Nahum Alves, and J. L. Martins do Nascimento. "A theoretical study of salicylate oxidation for ADME prediction." Medicinal Chemistry Research 20, no. 3 (2010): 269–73. http://dx.doi.org/10.1007/s00044-010-9320-7.

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Wan, Hong, and Johan Ulander. "High-throughput pKascreening and prediction amenable for ADME profiling." Expert Opinion on Drug Metabolism & Toxicology 2, no. 1 (2006): 139–55. http://dx.doi.org/10.1517/17425255.2.1.139.

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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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Adiatma, Dedi, PRAWESTY UTAMI, Nita Pranitasari, and Annisa Ullya Rasyida. "Inhibisi Senyawa Aktif Ekstrak Sirsak (Annona Muricata) Terhadap Pertumbuhan Plasmodium falciparum Berdasarkan Studi In Silico." LenteraBio : Berkala Ilmiah Biologi 12, no. 3 (2023): 323–33. http://dx.doi.org/10.26740/lenterabio.v12n3.p323-333.

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Abstract. Various active compounds in plants can be used as medicine. Soursop (Annona muricata) which grows in tropical areas such as Indonesia has potential as a new antimalarial drug. High resistance in the first-line artemisinin antimalarial treatment makes active compound of soursop a new antimalarial drug. This type of research is One Shot Experimental Study. This study analyzes preparation of active compounds, prediction of potential of active compounds, molecular docking, prediction of ADME (Absorption, Distribution, Metabolism, Excretion), and prediction of toxicity. Active compounds o

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Chandrika P, Udaya. "In-silico approach: predictive ADME/T properties and ACE inhibitory action of isolated compounds of Aspidopterys sps." Journal of Medical pharmaceutical and allied sciences 13, no. 1 (2024): 6377–84. http://dx.doi.org/10.55522/jmpas.v13i1.5903.

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The current research study aimed to study Isolated phytocompounds of Aspidopterys sps (A. indica and A.cordata) by invitro antihypertensive activity, in-silico molecular docking, and ADME/T analysis. The preceding reports had revealed a fact of polyphenols and triterpenoids have an ability to control blood pressure by inhibition of Angiotensin converting enzyme (ACE). The isolated ligands Catechin, Isoorientin, Fisetin, and Ursolic acid (A , B, C and D) tested for ACE inhibition, docked with target Human Angiotensin-converting enzyme employing Autodock 4.2, drug-likeliness, physicochemical nat

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Ramadhan, Darwin Riyan, Juni Ekowati, Denayu Pebrianti, et al. "Docking study of ferulic acid derivates on FGFR1, ADME prediction, and QSPR analysis." Pharmacy Education 24, no. 3 (2024): 178–84. http://dx.doi.org/10.46542/pe.2024.243.178184.

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Background: FGFR-1 is an angiogenic receptor that plays a huge role in the cancer growth pathway. Angiogenesis inhibitory drugs released have significant side effects. Therefore, research into discovering anti-angiogenic agents to achieve good health and well-being is still necessary. Objective: To design the novel anti-angiogenic candidates from ferulic acid (FA) by docking study on FGFR1, to predict the ADME profile, and to find out the structural relationship of their pharmacokinetic properties as QSPR analysis. Method: Autodock Tools performed a docking study. ADME prediction was conducted

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Ahmedova, Nigar E. "1,3,5-TRIAZINE DERIVATIVES SYNTHESIS AND POTENTIAL BIOLOGICAL TARGETS PREDICTION AND ADME PROFILING." New Materials, Compounds and Applications 9, no. 1 (2025): 142–53. https://doi.org/10.62476/nmca.91142.

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In order to synthesize TAP complexes, the reactions of metal-activated nitriles obtained from their reactions with metals were carried out with ammonia. The reaction of N,N-dimethylsianamide with Zn(CH3COO)2 resulted in the formation of the corresponding bis-(2,4-bis-(N,N-dimethylamino)-1,3,5-triazapentadienato Zn(II)) complex, which was confirmed by mass spectrometry analysis. Continuing the research in this direction, reactions were carried out with other derivatives of acetonitrile, CHBr2CN and CCl3CN, leading to the formation of a new product. Specifically, dissolving the reaction product

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Reddy, Gangireddy Sujeevan, Sharda Shukla, Harshavardhan Bhuktar, et al. "Pd/Cu-catalyzed access to novel 3-(benzofuran-2-ylmethyl) substituted (pyrazolo/benzo)triazinone derivatives: their in silico/in vitro evaluation as inhibitors of chorismate mutase (CM)." RSC Advances 12, no. 41 (2022): 26686–95. http://dx.doi.org/10.1039/d2ra05255e.

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We report the Pd/Cu-catalyzed synthesis, in silico molecular docking, in vitro CM inhibition and computational ADME prediction of novel 3-(benzofuran-2-ylmethyl) substituted (pyrazolo/benzo)triazinone derivatives.

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Aman, La Ode, Rahmana Emran Kartasasmita, and Daryono Hadi Tjahjono. "Virtual screening of curcumin analogues as DYRK2 inhibitor: Pharmacophore analysis, molecular docking and dynamics, and ADME prediction." F1000Research 10 (May 17, 2021): 394. http://dx.doi.org/10.12688/f1000research.28040.1.

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Background: Curcumin reduces the proliferation of cancer cells through inhibition of the DYRK2 enzyme, which is a positive regulator of the 26S proteasome. Methods: In the present work, curcumin analogues have been screened from the MolPort database using a pharmacophore model that comprised a ligand-based approach. The result of the screening was then evaluated by molecular docking and molecular dynamics based on binding the free energy of the interaction between each compound with the binding pocket of DYRK2. The hit compounds were then confirmed by absorption, distribution, metabolism, and

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Achuthanandhan, Jyothi, and Baskar Lakshmanan. "Docking studies of tetra substituted pyrazolone derivatives as potential antiviral agents." JOURNAL OF PHARMACEUTICAL CHEMISTRY 5, no. 2 (2018): 5–8. http://dx.doi.org/10.14805/jphchem.2018.art103.

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In an attempt to find potential antiviral agents, a series of pyrazolones (PA1-PA6& PC1-PC6) were designed and evaluated for their DENVNS5 (RNA-dependent RNA polymerase) inhibitory activity. Molecular docking studies of all the designed compounds into the binding site of DENVNS5 (PDB Code: 4C11) were performed to gain a comprehensive understanding into rational binding modes. These compounds were also screened for in silico drug-likeliness properties on the basis of the absorption, distribution, metabolism and excretion (ADME) prediction. Among all the synthesized compounds, analogue PA6sh

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Amaku, F. J., I. E. Otuokere, K. K. Igwe, and O. V. Ikpeazu. "Design of Potential SARS-CoV-2 Inhibitor." European Journal of Engineering Research and Science 5, no. 9 (2020): 1043–48. http://dx.doi.org/10.24018/ejers.2020.5.9.2058.

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This computational study comprises of pharmacophore-base virtual screening of the ZINC database, molecular docking of predicted ligands (pharmacophore agent) against the target protein, SARS-CoV-2 (PDB ID: 5r7y) and the prediction of ADMET descriptors using Swiss ADME and PROTOX-II online web servers. Meanwhile, remdesivir, ZINC72392503, ZINC72809903, ZINC06560017, ZINC76101700, ZINC88423098 and ZINC91600695 had a docking scores of -2.0 Kcal/mol, -6.7 Kcal/mol, -6.4 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol and-6.0 Kcal/mol respectively. Meanwhile, ZINC72392503 was selected as the

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Amaku, F. J., I. E. Otuokere, K. K. Igwe, and O. V. Ikpeazu. "Design of Potential SARS-CoV-2 Inhibitor." European Journal of Engineering and Technology Research 5, no. 9 (2020): 1043–48. http://dx.doi.org/10.24018/ejeng.2020.5.9.2058.

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This computational study comprises of pharmacophore-base virtual screening of the ZINC database, molecular docking of predicted ligands (pharmacophore agent) against the target protein, SARS-CoV-2 (PDB ID: 5r7y) and the prediction of ADMET descriptors using Swiss ADME and PROTOX-II online web servers. Meanwhile, remdesivir, ZINC72392503, ZINC72809903, ZINC06560017, ZINC76101700, ZINC88423098 and ZINC91600695 had a docking scores of -2.0 Kcal/mol, -6.7 Kcal/mol, -6.4 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol, -6.0 Kcal/mol and-6.0 Kcal/mol respectively. Meanwhile, ZINC72392503 was selected as the

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Maltarollo, Vinícius Gonçalves, Jadson Castro Gertrudes, Patrícia Rufino Oliveira, and Kathia Maria Honorio. "Applying machine learning techniques for ADME-Tox prediction: a review." Expert Opinion on Drug Metabolism & Toxicology 11, no. 2 (2014): 259–71. http://dx.doi.org/10.1517/17425255.2015.980814.

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Shweta, R. Gophane*1 &. C.N.Khobragade2. "CHEMICAL PROFILING AND ADME PREDICTION OF SARACA ASOCA (ROXB) WILDE." INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY 9, no. 4 (2020): 1–21. https://doi.org/10.5281/zenodo.3778234.

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The dried powdered bark of <em>Saraca asoca</em> was extracted using ethyl acetate, acetone, ethanol and distilled water by a three-step sequential extraction procedure. Among all extracts, ethanolic extract showed highest phenol (438.78±0.86 mg/g gallic acid equivalent), proanthocyanidins (0.8±0.05) and coumarin<strong> (</strong>1.192±0.2 mg/g) content while highest flavonoid (179.5±0.47 mg/g rutin equivalent) were detected in ethyl acetate extract. Highest DPPH free radical quenching activity was observed in ethanolic extract of <em>Saraca asoca</em> (IC<sub>50</

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Idham, M. Ishak*1 Zulfikry Sukarno2 &. Nadhar3. "CHEMICAL PROFILING AND ADME PREDICTION OF SARACA ASOCA (ROXB) WILDE." INTERNATIONAL JOURNAL OF ENGINEERING SCIENCES & RESEARCH TECHNOLOGY 9, no. 4 (2020): 22–32. https://doi.org/10.5281/zenodo.3778246.

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The type of qualitative research through the phenomenological approach, the results showed that the concept of community empowerment plays an important role in building community self-reliance, so far the concept of poverty handling is more To the short-term program, where the effect is only short-term has no impact on the change of mindset and economic independence, therefore, the policy of poverty management needs to be accompanied by the program of Thinking self-reliance program Packaged in such a way.  

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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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Muhammed, Amanat, Tawhid Muhammad, and Shahid-Ud-Daula A.F.M. "Anthelmintic activity of Zingiber roseum rhizomes against Pheretima posthuma: In vitro and in silico approach." International Journal of Scientific Research in Chemistry (IJSRCH) 7, no. 1 (2022): 1–15. https://doi.org/10.5281/zenodo.7303136.

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<strong>Abstract</strong> <strong>Background : </strong>The goal of this study was to investigate the anthelmintic activity of a methanol extract of <em>Zingiber roseum</em> rhizome (ZRR) in an experimental model, followed by an in silico molecular docking study and an ADMET analysis. <strong>Methods : </strong>A worm called <em>Pheretima posthuma</em> was used to test the anthelmintic activity. Then, molecular docking study was performed of identified compounds of <em>Z.roseum </em>rhizome from HPLC namelycatechin hydrate, epicatechin, trans-ferulic acid, rosmarinic acid,quercetin, myricetin,

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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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Sarvade, Aishwarya D. "Prediction of annona squamosa by using tools Swiss ADME and PubChem." International journal of therapeutic innovation 2, no. 4 (2024): 188–91. http://dx.doi.org/10.55522/ijti.v2i4.0058.

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Annona squamosa L. Belongs to the Annonaceae family and is one of the basic dietary plants.It is edible fruits & called as "custard apple”. In Annona squamosa consisting chemical constituent like ferulic acid,chlorogenic acid and caffeic acid etc.The main goal of our study to determination of chemical compound or phytoconstitutents which is predicted by using the ADME/T ,MOL.Soft and also Pubchem software etc.So the ferulic acid having GI absortion rate is good as compared to chlorogenic acid but the comparision between ferulic acid and caffeic acid the caffeic acid determine the high GI a

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Popova, L. M., Yu G. Bazarnova, and E. I. Pochkaeva. "Prediction of the spectrum of biological activity of oxidation products of fluorinated esters of resin acids." Translational Medicine 10, no. 5 (2023): 377–88. http://dx.doi.org/10.18705/2311-4495-2023-10-5-377-388.

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Background. Derivatives of diterpenes, in particular, resin acids, are of interest for the creation of pharmacological substances with a wide spectrum of action.Objective. To perform a predictive assessment of the biological activity of oxidation products of fluorinated esters of resin acids.Design and methods. Predictive assessment of the biological activity of the oxidation products of fluorinated esters of resin acids (I–VIII) was carried out using the PASS-online software. The prediction of physico-chemical and pharmacological properties of the studied compounds was carried out using the S

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Antypenko, Oleksii, Lyudmyla Antypenko, Dar’ya Kalnysh, and Sergiy Kovalenko. "ADME PROPERTIES PREDICTION OF 5-PHENYL-5,6-DIHYDROTETRAZOLO[1,5-c] QUINAZOLINES." Grail of Science, no. 12-13 (June 2, 2022): 684–92. http://dx.doi.org/10.36074/grail-of-science.29.04.2022.124.

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Due to the recent predicted affinity of 13 novel 5-phenyl-5,6-dihydrotetrazolo[1,5-c]-quinazolines to the ribosomal 50S protein L2P (2QEX) by molecular docking, their ADME properties were calculated at the site SwissADME to predict their drug-likeness. Hence, substances 6, 10, and 12 appeared to be the leading compounds among all studied ones and are of definite interest for further in vitro antimicrobial activity investigation.

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Panyatip, Panyada, Nadtanet Nunthaboot, and Ploenthip Puthongking. "In Silico ADME, Metabolism Prediction and Hydrolysis Study of Melatonin Derivatives." International Journal of Tryptophan Research 13 (January 2020): 117864692097824. http://dx.doi.org/10.1177/1178646920978245.

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Melatonin (MLT) is a well-known pineal hormone possessed with remarkable biological activities. However, its low oral bioavailability and high first-pass metabolism rate are important pharmacokinetics problems. Therefore, 5 MLT derivatives (1-5) were designed and synthesised in our group to solve these problems. In this work, in silico analysis of all synthetic derivatives for pharmacokinetic and drug-likeness parameters were predicted by SwissADME software. The results revealed that all derivatives (1-5) met the requirements for ideal oral bioavailability and CNS drugs. The molecular docking

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Potdar, Vaibhav V., Arun B. Joshi, and Himanshu Joshi. "Synthesis, Antibacterial Screening and ADME Prediction of Novel Ester Derivatives of 6-Substituted-2-chloroquinoline-3-carbaldehyde." Asian Journal of Chemistry 36, no. 7 (2024): 1518–22. http://dx.doi.org/10.14233/ajchem.2024.31503.

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In this research, a series of novel 2-chloroquinoline-3-carbaldehyde analogues (4a-f) were successfully synthesized by employing several acetanilides in combination with hydrazides and acyl chlorides. The methodology yielded compounds with distinct substitutions, thus expanding the chemical diversity of this class of compounds. Characterization through FT-IR, 1H NMR, 13C NMR and mass spectral analysis confirmed the structural integrity of the synthesized derivatives. The ADME study indicates that the synthesized compounds were found to be possessing reliable ADME properties. The antimicrobial

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Putri, Arina Amalia, Nurina Tahta Afwi Maulina, and Puspa Hening. "In Silico Evaluation of Drug-Likeness and ADME Properties of Parkia timoriana Phytochemicals for Potential Therapeutic Applications." International Journal of Research and Review 12, no. 6 (2025): 409–16. https://doi.org/10.52403/ijrr.20250648.

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Parkia timoriana, known locally as “Kedawung”, has long been used in traditional medicine and is recognized for potential therapeutic effects. This study aimed to evaluate the pharmacokinetic profiles and target interactions of three dominant seed-derived compounds—Oleic Acid, 1H-Imidazole, 2- (diethoxy methyl), and Methyl Stearate—through in silico approaches. Canonical SMILES data were retrieved from PubChem and analyzed using Swiss ADME and Swiss Target Prediction. All three compounds exhibited favorable molecular weights and TPSA values within the optimal range for passive absorption. 1H-i

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