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Journal articles on the topic 'ADMET prediction'

Author: Grafiati

Published: 5 June 2025

Last updated: 2 August 2025

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1

Norinder, Ulf, and Christel A S. Bergström. "Prediction of ADMET Properties." ChemMedChem 1, no. 9 (2006): 920–37. http://dx.doi.org/10.1002/cmdc.200600155.

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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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Dharani, J., and S. Ravi. "in silico ADMET Screening of Compounds Present in Cyanthillium cinereum (L.) H. Rob." Asian Journal of Chemistry 32, no. 6 (2020): 1421–26. http://dx.doi.org/10.14233/ajchem.2020.22569.

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Drug development involves assessment of absorption, distribution, metabolism, excretion and toxicity (ADMET) increasingly earlier in the discovery process. in silico ADMET studies are expected to reduce the risk of late-stage attrition of drug development and to optimize screening and testing by looking at only the promising compounds. To this end, several in silico approaches for predicting ADMET properties of compounds from their chemical structure have been developed, ranging from data-based approaches. In this study, ADMET prediction has been done for 20 compounds from the plant Cyanthilli

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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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Wu, Jiaju, Linggang Kong, Ming Yi, et al. "Prediction and Screening Model for Products Based on Fusion Regression and XGBoost Classification." Computational Intelligence and Neuroscience 2022 (July 31, 2022): 1–14. http://dx.doi.org/10.1155/2022/4987639.

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Performance prediction based on candidates and screening based on predicted performance value are the core of product development. For example, the performance prediction and screening of equipment components and parts are an important guarantee for the reliability of equipment products. The prediction and screening of drug bioactivity value and performance are the keys to pharmaceutical product development. The main reasons for the failure of pharmaceutical discovery are the low bioactivity of the candidate compounds and the deficiencies in their efficacy and safety, which are related to the

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Vassiliev, P. M., A. V. Golubeva, A. R. Koroleva, M. A. Perfilev, and A. N. Kochetkov. "In Silico Prediction of Toxicological and Pharmacokinetic Characteristics of Medicinal Compounds." Safety and Risk of Pharmacotherapy 11, no. 4 (2023): 390–408. http://dx.doi.org/10.30895/2312-7821-2023-11-4-390-408.

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Scientific relevance. Studies of the toxicological and pharmacokinetic properties of medicinal compounds are a crucial stage of preclinical research; unsatisfactory results may invalidate further drug development. Therefore, the development of in silico methods for a preliminary pre-experimental assessment of toxicological and pharmacokinetic properties is a relevant and crucial task.Aim. The study aimed to review current approaches to in silico prediction of the absorption, distribution, metabolism, excretion, and toxicity (ADMET) parameters of pharmacologically active compounds, in particula

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Monk, Alan J. "Faster, surer prediction: Harnessing automated microscopy for drug discovery." Biochemist 27, no. 5 (2005): 25–28. http://dx.doi.org/10.1042/bio02705025.

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As many as 60% of investigational new drugs fail in the later preclinical and clinical phases of development because of unsatisfactory absorption, distribution, metabolism, excretion and/or toxicity (ADMET) characteristics. There is therefore a great need for tools that can help to predict the ADMET response earlier in drug development, before valuable resources are wasted on compounds destined ultimately to fail. ADMET characteristics are reliant on many co-ordinated events and feedback pathways in the intact organism and cannot readily be measured accurately in in vitro biochemical assays. T

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van de Waterbeemd, Han, and Eric Gifford. "ADMET in silico modelling: towards prediction paradise?" Nature Reviews Drug Discovery 2, no. 3 (2003): 192–204. http://dx.doi.org/10.1038/nrd1032.

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Sumardi, Sumardi, Suprianto Suprianto, Suci Rahmadani Siregar, Arifin Putra Zai, Regina Elianda Tambubolon, and Fridelly Mairani. "ADMET Prediction Compounds of Polar Extract Curcuma rhizoma." Jurnal Indah Sains dan Klinis 5, no. 3 (2025): 01–08. https://doi.org/10.52622/jisk.v5i3.01.

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The pharmacokinetic and metabolic profiles of polar extract compounds from Curcuma rhizoma were evaluated using ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions. Most compounds exhibited high gastrointestinal (GI) absorption, with the exception of D-glucose, citric acid, and terpenoids such as alpha-pinene and zingiberene, which demonstrated low absorption, highlighting potential challenges for systemic bioavailability. Blood-brain barrier (BBB) permeability was observed in lipophilic compounds like xanthorrhizol, bisdemethoxycurcumin, and terpenoids, suggestin

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Feinberg, Evan N., Elizabeth Joshi, Vijay S. Pande, and Alan C. Cheng. "Improvement in ADMET Prediction with Multitask Deep Featurization." Journal of Medicinal Chemistry 63, no. 16 (2020): 8835–48. http://dx.doi.org/10.1021/acs.jmedchem.9b02187.

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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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Li, Xinkang, Lijun Tang, Zeying Li, Dian Qiu, Zhuoling Yang, and Baoqiong Li. "Prediction of ADMET Properties of Anti-Breast Cancer Compounds Using Three Machine Learning Algorithms." Molecules 28, no. 5 (2023): 2326. http://dx.doi.org/10.3390/molecules28052326.

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In recent years, machine learning methods have been applied successfully in many fields. In this paper, three machine learning algorithms, including partial least squares-discriminant analysis (PLS-DA), adaptive boosting (AdaBoost), and light gradient boosting machine (LGBM), were applied to establish models for predicting the Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET for short) properties, namely Caco-2, CYP3A4, hERG, HOB, MN of anti-breast cancer compounds. To the best of our knowledge, the LGBM algorithm was applied to classify the ADMET property of anti-breast ca

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Verbić, Tatjana, and Zoran Mandić. "Special issue devoted to the IAPC-10 Meeting: Joint World Conferences on Physico-Chemical Methods in Drug Discovery and Development and on ADMET and DMPK." ADMET and DMPK 12, no. 5 (2024): 703–4. http://dx.doi.org/10.5599/admet.2541.

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The present issue of ADMET and DMPK is dedicated to the IAPC-10 Meeting, which was organized as a joint event consisting of 10th World Conference on Physico-Chemical Methods in Drug Discovery and Develop¬ment and 6th World Conference on ADMET and DMPK. The meeting took place in the University of Belgrade Rectorate building, Belgrade, Republic of Serbia, September 4-6, 2023. IAPC meetings are organized as annual events in alternating European and East Asia locations. The topics covered the most advanced directions and new achievements in physico-chemical methods, which underlie almost all instr

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Silva, Gustavo Werneck de Souza e., André Mesquita Marques, and André Luiz Franco Sampaio. "Anticancer Effects of Withanolides: In Silico Prediction of Pharmacological Properties." Molecules 30, no. 11 (2025): 2457. https://doi.org/10.3390/molecules30112457.

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Withanolides are a class of naturally occurring C-28 ergostane steroidal lactones with an abundance of biological activities, and their members are promising candidates for antineoplastic drug development. The ADMET properties of withanolides are still largely unknown, and in silico predictions can play a crucial role highlighting these characteristics for drug development, shortening time and resources spent on the development of a drug lead. In this work, ADMET properties of promising antitumoral withanolides were assessed. Each chemical structure was submitted to the prediction tools: Swiss

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Bitang, Andrei, Viorel Bitang, Vlad Grosu, Alecu Ciorsac, and Adriana Isvoran. "Admet profiles of selected anabolic steroid derivatives." Journal of the Serbian Chemical Society, no. 00 (2023): 86. http://dx.doi.org/10.2298/jsc230803086b.

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There is control over the use and marketing of steroids, and new compounds that mimic their effects, steroid derivatives, are being synthesized. They are frequently produced as dietary supplements intended to improve physical activity, and usually no information is provided regarding their ingredients, dosages, and efficacy or safety. In this study, a computational approach was used to evaluate the absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles of several steroid derivatives: methasterone, methyl-1-testosterone, 4-hydroxytestosterone, methyldienolone, methyltrien

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Peng, Yuzhong, Yanmei Lin, Xiao-Yuan Jing, Hao Zhang, Yiran Huang, and Guang Sheng Luo. "Enhanced Graph Isomorphism Network for Molecular ADMET Properties Prediction." IEEE Access 8 (2020): 168344–60. http://dx.doi.org/10.1109/access.2020.3022850.

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Kier, Lemont B, and Lowell H Hall. "The Prediction of ADMET Properties Using Structure Information Representations." Chemistry & Biodiversity 2, no. 11 (2005): 1428–37. http://dx.doi.org/10.1002/cbdv.200590116.

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Arief, Ihsanul, and Inderiyani Inderiyani. "Virtual Screening to Identification The Active Compounds from Kratom (Mitragyna speciosa) as Analgetics." Pharmacon: Jurnal Farmasi Indonesia 20, no. 2 (2023): 110–19. http://dx.doi.org/10.23917/pharmacon.v20i2.19911.

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Kratom (Mytragina speciosa) is one of the endemic plants in Southeast Asia in general and Kalimantan in particular which is proven to have activities as an analgesic, sedative (antidepressant), and, antiobesity, breast anticancer, antinociceptive, CYP450 induction, anti-inflammatory, opiate, antimicrobial, and antioxidant. However, no report states the active compounds from kratom leaves that have these activities. Therefore, this study will identify the active compounds contained in kratom leaves with a virtual screening process responsible for analgesic activity along with the prediction of

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Daoud, Nour El-Huda, Pobitra Borah, Pran Kishore Deb, et al. "ADMET Profiling in Drug Discovery and Development: Perspectives of In Silico, In Vitro and Integrated Approaches." Current Drug Metabolism 22, no. 7 (2021): 503–22. http://dx.doi.org/10.2174/1389200222666210705122913.

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In the drug discovery setting, undesirable ADMET properties of a pharmacophore with good predictive power obtained after a tedious drug discovery and development process may lead to late-stage attrition. The earlystage ADMET profiling has brought a new dimension to lead drug development. Although several high-throughput in vitro models are available for ADMET profiling, the in silico methods are gaining more importance because of their economic and faster prediction ability without the requirements of tedious and expensive laboratory resources. Nonetheless, in silico ADMET tools alone are not

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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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Mohammad Iqbal, R Veryanto Kurniawan, Helmi Dwi Wahyu Nurfani, et al. "Molecular docking analysis of major active compounds of pomegranate peel extract (Punica granatum L.) in inhibiting cyclooxygenase enzyme." World Journal of Advanced Research and Reviews 20, no. 3 (2023): 1824–42. http://dx.doi.org/10.30574/wjarr.2023.20.3.2653.

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Background: Inflammation is the body's physiological response to an injury. Injury that affected the body can be a chemical agent, physical, or biological agent. Nowadays the inflammatory condition treated by eliminating the main etiological factor then prescribing anti-inflammatory drugs such as NSAIDs, but according the data in 2021 shown that 78,8% patients has gastritis side effect. Pomegranate peel extract (PPE) has good anti-inflammatory ability because it containing the highest concentration of flavonoid. Objectives: To predict the molecular inhibition of major active compounds (epigall

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Mohammad, Iqbal, Veryanto Kurniawan R, Dwi Wahyu Nurfani Helmi, et al. "Molecular docking analysis of major active compounds of pomegranate peel extract (Punica granatum L.) in inhibiting cyclooxygenase enzyme." World Journal of Advanced Research and Reviews 20, no. 3 (2023): 1824–42. https://doi.org/10.5281/zenodo.12787385.

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<strong>Background:</strong> Inflammation is the body's physiological response to an injury. Injury that affected the body can be a chemical agent, physical, or biological agent. Nowadays the inflammatory condition treated by eliminating the main etiological factor then prescribing anti-inflammatory drugs such as NSAIDs, but according the data in 2021 shown that 78,8% patients has gastritis side effect. Pomegranate peel extract (PPE) has good anti-inflammatory ability because it containing the highest concentration of flavonoid. <strong>Objectives:</strong> To predict the molecular i

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Puentes, Neyder Contreras, Daimer Pérez Orozco та Fernando Camacho -Díaz. "Curcumin Analogues as Promissory Compounds for Inhibition of β-Secretase, γ-Secretase and GSK-3β Implicated at Alzheimer Disease: In Silico Study". Biomedical and Pharmacology Journal 15, № 1 (2022): 445–52. http://dx.doi.org/10.13005/bpj/2384.

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Aims: Alzheimer's disease is a disorder associated to dementia that widely affects to population. In the molecular study, key enzymes have been associated with the regulation of the amyloid pathway, which have a focus in the discovery of possible inhibitors. Likewise, the absence of specific treatments, has promoted the development of promising molecules from natural sources. Material and Methods: In this study was carried out an in-silico exploration of curcumin analogues against β-secretase, γ-secretase and GSK-3β. A virtual screening of 373 curcumin analogues against enzymes implicated in t

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Retnaningtyas, Ekowati, Andri Setiawan, Budi Susatia, Tanto Hariyanto та Ni Luh Putu Eka Sudiwati. "In silico studies of Ruellia tuberosa L. compounds as aldose reductase, dipeptidyl peptidase 4, and α-glucosidase inhibitors against type 2 diabetes mellitus". Journal of Pharmacy & Pharmacognosy Research 12, № 4 (2024): 735–47. http://dx.doi.org/10.56499/jppres23.1891_12.4.735.

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Context: The search for a safe and effective anti-diabetic medication has escalated due to the unfavorable side effects of synthetic drugs and the geometric rise in diabetes mellitus cases. Ruellia tuberosa is an important medicinal plant that can potentially reduce postprandial hyperglycemia. Aims: To identify the inhibition of aldose reductase, dipeptidyl peptidase 4 (DPP-4), and α-glucosidase for anti-diabetic drug discovery from Ruellia tuberosa bioactive compounds using computational methods, including molecular docking, binding free energy estimates and ADMET predictions. Methods: A mole

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Vasiliev, P. M., A. A. Spasov, A. N. Kochetkov, et al. "THE CONSENSUS PREDICTION IN SILICO OF PHARMACOKINETIC PREFERENCE OF MULTI-TARGET RAGE INHIBITORS." Journal of Volgograd State Medical University 74, no. 2 (2020): 100–104. http://dx.doi.org/10.19163/1994-9480-2020-2(74)-100-104.

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Using a neural network model based on docking, among 87 new synthesized substances of ten structurally diverse chemical classes, ten compounds with predicted high RAGE-inhibitory activity were found, and for these by means of Qik Prop, PASS programs and on-line resources admetSAR, pkCSM, SwissADME and ADMET-PreServ a consensus in silico estimation of 14 pharmacokinetic ADMET characteristics was carried out. Based on these indicators, consensus integral estimates of pharmacokinetic preferences of these compounds were calculated and substances with favorable pharmacokinetic properties were ident

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Levitt, David G. "PKQuest: PBPK modeling of highly lipid soluble and extracellular solutes." ADMET and DMPK 7, no. 1 (2019): 60–75. http://dx.doi.org/10.5599/admet.579.

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One of the primary objectives of physiologically based pharmacokinetics (PBPK) is the prediction of a drug’s pharmacokinetics just from knowledge of its physicochemical structure. Unfortunately, at present, the accuracy of this prediction is limited for most drugs because of uncertainty about the drug’s organ/blood partition coefficient (K). However, there are two classes of solutes which are exceptions to this: 1) the highly lipid soluble (HLS) solutes, and 2) the extracellular (ECS) solutes. Since the HLS drugs (eg, volatile anesthetics, propofol, cannabinol) have lipid/water partition coeff

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Cordeiro, Rachel, Saba Khan, Heena Tajir, Afsha Bagwan, Mohd Anas Shaikh, and Ashish Gupta. "ADMET Prediction of synthesized Heterocyclic derivatives to treat renal cancer." German Journal of Pharmaceuticals and Biomaterials 1, no. 3 (2022): 14–43. http://dx.doi.org/10.5530/gjpb.2022.3.12.

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Moroy, Gautier, Virginie Y. Martiny, Philippe Vayer, Bruno O. Villoutreix, and Maria A. Miteva. "Toward in silico structure-based ADMET prediction in drug discovery." Drug Discovery Today 17, no. 1-2 (2012): 44–55. http://dx.doi.org/10.1016/j.drudis.2011.10.023.

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Pandit, Gaurav Kumar, Ritesh Kumar Tiwari, Meenakshi Singh, Kundan Kunal, and Preeti Kumari. "Antimicrobial Potential of Sphaeranthus indicus Against Staphylococcus aureus: A Computational Approach." Journal of Advanced Scientific Research 15, no. 10 (2024): 07–14. http://dx.doi.org/10.55218/jasr.2024151002.

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Sphaeranthus indicus is one of the multipurpose medicinal plants widely used as antimicrobial, wound-healing, anti-arthritics, immunostimulant, immunomodulatory, neuroleptic, etc. activities. Computer-aided drug discovery/design (CADD) methods have been developed to identify the promising compounds with advantage over complexity, cost, time consumption, risk and may lead to their development as drugs. The aim of this study is to evaluate the antimicrobial potential of phytochemicals from Sphaeranthus indicus through Molecular docking and ADMET prediction. In this study, 54 bioactive compounds

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Sultana, Shahin, d. Ahad Hossain, Md Mazherul Islam, and Sarkar M. A. Kawsar. "Antifungal potential of mannopyranoside derivatives through computational and molecular docking studies against Candida albicans 1IYL and 1AI9 proteins." Current Chemistry Letters 13, no. 1 (2024): 1–14. http://dx.doi.org/10.5267/j.ccl.2023.9.004.

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Methyl α-D-mannopyranoside (MAM) is a naturally occurring carbohydrate derivative that has gained attention in drug discovery due to its potential therapeutic applications, particularly as an antifungal agent. In this study, we employed a computational approach to investigate the interactions between MAM and two Candida albicans antifungal proteins, 1IYL and 1AI9, through molecular docking simulations. Furthermore, we performed a PASS (Prediction of Activity Spectra for Substances) analysis to predict MAM potential biological activities, explored the pharmacokinetic properties and ADMET (absor

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Baraskar, Karuna, Archana Tiwari, and P. K. Dubey. "In-Silico ADMET Prediction, Structure-Based Drug Design and Molecular Docking Studies of Quinazoline Derivatives as Novel EGFR Inhibitors." International Journal of Pharmaceutical Sciences and Medicine 9, no. 9 (2024): 1–28. http://dx.doi.org/10.47760/ijpsm.2024.v09i09.001.

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This Present research provides valuable insights and implications for the development of quinazoline derivatives as novel EGFR inhibitors. The in-silico ADMET predictions indicate that the quinazoline derivatives possess promising drug-like properties, suggesting their potential for further development as oral drugs. The low risk of toxicity and favorable metabolic and excretion profiles enhance their suitability for therapeutic applications Molecular docking studies revealed strong binding interactions between the quinazoline derivatives and the EGFR kinase domain. These interactions suggest

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Gao, Yan, Lin Guo, Ying Han, Jingpu Zhang, Zhong Dai, and Shuangcheng Ma. "A Combination of In Silico ADMET Prediction, In Vivo Toxicity Evaluation, and Potential Mechanism Exploration of Brucine and Brucine N-oxide—A Comparative Study." Molecules 28, no. 3 (2023): 1341. http://dx.doi.org/10.3390/molecules28031341.

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Brucine (BRU) and brucine N-oxide (BNO) are prominent, bioactive, and toxic alkaloids in crude and processed Semen Strychni. Studies have demonstrated that BRU and BNO possess comprehensive pharmacological activities, such as anti-inflammatory and analgesic. In this context, a comparative study of BRU and BNO was performed by combination analysis of in silico ADMET prediction, in vivo toxicity evaluation, and potential action mechanism exploration. ADMET prediction showed that BRU and BNO might induce liver injury, and BRU may have a stronger hepatoxic effect. The prediction was experimentally

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Ahmed, Atteeque, Aamer Saeed, Syeda Abida Ejaz, et al. "Novel adamantyl clubbed iminothiazolidinones as promising elastase inhibitors: design, synthesis, molecular docking, ADMET and DFT studies." RSC Advances 12, no. 19 (2022): 11974–91. http://dx.doi.org/10.1039/d1ra09318e.

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Structurally diverse adamantyl-iminothiazolidinone conjugates were synthesized, evaluated for elastase inhibition, and subjected to in silico ADMET prediction. The inhibition studies revealed compounds 5a, 5f, 5g, and 5h to show significant activity.

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Wu, Chengjun, Jinghan Luo, Mengtong Wu, et al. "Design, Synthesis and Biological Evaluation of Anti-tuberculosis Agents based on Bedaquiline Structure." Medicinal Chemistry 16, no. 5 (2020): 703–14. http://dx.doi.org/10.2174/1573406415666190613094433.

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Background: Bedaquiline is a novel anti-tuberculosis drug that inhibits Mycobacterial ATP synthase. However, studies have found that bedaquiline has serious side effects due to high lipophilicity. Recently, the complete structure of ATP synthase was first reported in the Journal of Science. Objective: The study aimed to design, synthesise and carry out biological evaluation of antituberculosis agents based on the structure of bedaquiline. Methods: The mode of action of bedaquiline and ATP synthase was determined by molecular docking, and a series of low lipophilic bedaquiline derivatives were

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Dahiru, Mubarak Muhammad, Abdulazeez Mumsiri Abaka, and Ibrahim Ya'u. "Antibacterial Potential of Ximenia americana L. Olacaceae: Molecular Docking, Molecular Dynamics, and ADMET Prediction." Journal of Pharmacy 4, no. 1 (2024): 51–67. https://doi.org/10.31436/jop.v4i1.252.

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Introduction: The devastating effect of persistent and recurrent bacterial infections coupled with antibiotic resistance is a driving force for prospects into alternative antibacterial therapeutics to achieve treatment. This study investigates the antibacterial potential of Ximenia americana (XA) via molecular docking, molecular dynamics, and ADMET approach. Materials and methods: The ligands and target were downloaded from respective databases and docked using PyRx software followed by molecular dynamics simulation (MDS) with iMOD and CABflex 2.0 online servers then ADMET, drug likeness, lead

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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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Cheng, Feixiong, Weihua Li, Guixia Liu, and Yun Tang. "In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends." Current Topics in Medicinal Chemistry 13, no. 11 (2013): 1273–89. http://dx.doi.org/10.2174/15680266113139990033.

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Pinheiro, Mariana S., Gil M. Viana, Bárbara de A. Abrahim Vieira, et al. "Identification, characterization and in silico ADMET prediction of Roflumilast degradation products." Journal of Pharmaceutical and Biomedical Analysis 138 (May 2017): 126–33. http://dx.doi.org/10.1016/j.jpba.2017.02.012.

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Rashid, Mohammad. "Design, synthesis and ADMET prediction of bis-benzimidazole as anticancer agent." Bioorganic Chemistry 96 (March 2020): 103576. http://dx.doi.org/10.1016/j.bioorg.2020.103576.

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Gola, Joelle, Olga Obrezanova, Ed Champness, and Matthew Segall. "ADMET Property Prediction: The State of the Art and Current Challenges." QSAR & Combinatorial Science 25, no. 12 (2006): 1172–80. http://dx.doi.org/10.1002/qsar.200610093.

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Yadav, Madhu, Ritika Srivastava, Farha Naaz, and Ramendra K. Singh. "Synthesis, docking, ADMET prediction, cytotoxicity and antimicrobial activity of oxathiadiazole derivatives." Computational Biology and Chemistry 77 (December 2018): 226–39. http://dx.doi.org/10.1016/j.compbiolchem.2018.10.008.

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XU, Zonghuang. "Machine Learning-Based Quantitative Structure-Activity Relationship and ADMET Prediction Models for ERα Activity of Anti-Breast Cancer Drug Candidates". Wuhan University Journal of Natural Sciences 28, № 3 (2023): 257–70. http://dx.doi.org/10.1051/wujns/2023283257.

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Breast cancer is presently one of the most common malignancies worldwide, with a higher fatality rate. In this study, a quantitative structure-activity relationship (QSAR) model of compound biological activity and ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties prediction model were performed using estrogen receptor alpha (ERα) antagonist information collected from compound samples. We first utilized grey relation analysis (GRA) in conjunction with the random forest (RF) algorithm to identify the top 20 molecular descriptor variables that have the greatest influenc

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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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Wu, Bo, Jiao-Long Wang, Liang Li, Chun-Jie Wu, and Chong-Bo Zhao. "In-silico design of novel 4-aminoquinolinyl analogs as potential anti-malaria agents using quantitative structure– activity relationships and ADMET approach." Tropical Journal of Pharmaceutical Research 19, no. 1 (2020): 169–81. http://dx.doi.org/10.4314/tjpr.v19i1.25.

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Purpose: To design and screen for potential anti-malaria agents based on a series of 4-aminoquinolinyl analogues.Methods: Molecular fingerprint analysis was used for molecular partitioning of training and test sets. Acquired training sets were used for CoMFA and CoMSIA model construction after good alignment was achieved. Partial least squares analysis combined with external validation were used for model evaluation. Deep analysis of acquired contour maps was performed to summarize the substituent property requirements for further rational molecular design. Using the chosen models, activity pr

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Avdeef, Alex. "Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database." ADMET and DMPK 8, no. 1 (2020): 29–77. http://dx.doi.org/10.5599/admet.766.

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The accurate prediction of solubility of drugs is still problematic. It was thought for a long time that shortfalls had been due the lack of high-quality solubility data from the chemical space of drugs. This study considers the quality of solubility data, particularly of ionizable drugs. A database is described, comprising 6355 entries of intrinsic solubility for 3014 different molecules, drawing on 1325 citations. In an earlier publication, many factors affecting the quality of the measurement had been discussed, and suggestions were offered to improve ways of extracting more reliable inform

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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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Sulistyowaty, Melanny Ika, Retno Widyowati, Galih Satrio Putra, Tutuk Budiati, and Katsuyoshi Matsunami. "Synthesis, ADMET predictions, molecular docking studies, and in-vitro anticancer activity of some benzoxazines against A549 human lung cancer cells." Journal of Basic and Clinical Physiology and Pharmacology 32, no. 4 (2021): 385–92. http://dx.doi.org/10.1515/jbcpp-2020-0433.

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Abstract Objectives This study aims to synthesize a series of benzoxazines (1–5) to be examined as an epidermal growth factor receptor (EGFR) inhibitor by in-silico study. The overexpression of EGFR causes the growth of normal lung cells to become uncontrollable, which may lead to cancer formation. We also conducted the absorption, distribution, metabolism, excretions and toxicity (ADMET) properties evaluation and also examined in vitro anticancer assay on human lung cancer cells line, which is A549. Methods Benzoxazines (1–5) were synthesized by reacting anthranilic acid and benzoyl chlorides

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Linda Ekawati, Linda Ekawati, Beta Achromi Nurohmah Beta Achromi Nurohmah, Jufrizal Syahri Jufrizal Syahri, and Bambang Purwono Bambang Purwono. "Substituted 3-styryl-2-pyrazoline Derivatives as an Antimalaria: Synthesis, in vitro Assay, Molecular Docking, Druglikeness Analysis and Admet Prediction." Sains Malaysiana 51, no. 10 (2022): 3215–36. http://dx.doi.org/10.17576/jsm-2022-5110-09.

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The synthesis, in vitro antimalarial assay, molecular docking, drug-likeness analysis, and ADMET prediction of substituted 3-styryl-2-pyrazoline derivatives as antimalaria have been conducted. The synthesis of N-phenyl (1a‒3a) and N-acetyl-substituted (1b‒3b) 3-styryl-2-pyrazolines was carried out using dibenzalacetone derivatives and hydrazine hydrate or phenylhydrazine. An in vitro antimalarial assay was conducted against the chloroquine-sensitive Plasmodium falciparum 3D7 strain, while molecular docking was performed toward the crystal protein of Plasmodium falciparum dihydrofolate reductas

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Uzzaman, Monir, Amrin Ahsan, and Mohammad Nasir Uddin. "Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies." European Journal of Chemistry 12, no. 4 (2021): 412–18. http://dx.doi.org/10.5155/eurjchem.12.4.412-418.2135.

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Benzodiazepines are widely used to treat anxiety, insomnia, agitation, seizures, and muscle spasms. It works through the GABAA receptors to promote sleep by inhibiting brainstem monoaminergic arousal pathways. It is safe and effective for short-term use, and arises some crucial side effects based on dose and physical condition. In this investigation, physicochemical properties, molecular docking, and ADMET properties have been studied. Density functional theory with B3LYP/6-311G+(d,p) level of theory was set for geometry optimization and elucidate their thermodynamic, orbital, dipole moment, a

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