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Journal articles on the topic 'ADME properties'

Author: Grafiati

Published: 4 June 2021

Last updated: 27 July 2025

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1

Azzam, Khaldun AL. "SwissADME and pkCSM Webservers Predictors: an integrated Online Platform for Accurate and Comprehensive Predictions for In Silico ADME/T Properties of Artemisinin and its Derivatives." Kompleksnoe Ispolʹzovanie Mineralʹnogo syrʹâ/Complex Use of Mineral Resources/Mineraldik Shikisattardy Keshendi Paidalanu 325, no. 2 (2022): 14–21. http://dx.doi.org/10.31643/2023/6445.13.

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In vivo ADME testing is costly, time-consuming, and puts animal lives at risk, whereas in silico ADME testing is safer, simpler, and faster. This study will use in silico methodologies from SwissADME and pkCSM as an integrated online platform for accurate and comprehensive predictions to determine In Silico ADME/T Properties of Artemisinin and its Derivatives. The investigated compounds' structures were translated into canonical SMILES format and then submitted to the SwissADME and pkCSM webserver tools, which provide free access to different properties of compounds. A compound's ADME/T charac

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2

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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3

Shea, Michelle, Shari Ommert, Lance Gleich, et al. "ADMET Assays on Tecan's LabCD-ADMET System." JALA: Journal of the Association for Laboratory Automation 8, no. 2 (2003): 74–77. http://dx.doi.org/10.1016/s1535-5535-04-00260-6.

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Screening for ADME/Tox properties of compounds is a key step in the drug development process. Three applications defining such properties, namely Cytochrome P450 Inhibition, Serum Protein Binding and P-glycoprotein Interaction were developed and the performance of each was evaluated on Tecan's LabCD-ADMET System. The LabCD-ADMET System is an automated platform which integrates microfluidics, in the form of the centrifugally driven LabCD device; liquid handling and assay robotics, in the form of a modified GENESIS liquid handling workstation; an incubation, spinner, and detection system, the UL

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Scotti, Luciana, and Marcus Tullius Scotti. "ADME Properties in Drug Delivery." Pharmaceutics 17, no. 5 (2025): 617. https://doi.org/10.3390/pharmaceutics17050617.

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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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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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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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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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Ravi, Kumar K. 1. *. Archana Giri 1. Rama Rao Nadendla 2. "INSILICO ADME PROFILING OF CDK9 INHIBITORS." Journal of Scientific Research in Pharmacy 7, no. 3 (2018): 30–34. https://doi.org/10.5281/zenodo.1207094.

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<strong><em>ABSTRACT</em></strong> <strong><em>S</em></strong><em>everal drug targets have been identified in fighting against cancer. Inhibition of Cell cycle is one of the strategies used in anti-cancer research.   CDKs [Cyclin Dependent Kinases] were found to be one of the promising drug targets. This work aims to find a potential molecule to inhibit CDKs that are involved in cell cycle progression. CDK 9 was chosen as potential drug target for cancer.  Virtual screening was carried out against CDK 9 protein using Molecular Docking tools with molecules from ZINC database. Mol

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ND, Nizamuddin, Roopa D, Pramodini Alla, Afshin Shams Shaik, Vamshi Kumar Achari P, and Sudhakar Reddy Kapu. "In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME." Future Journal of Pharmaceuticals and Health Sciences 4, no. 2 (2024): 39–55. http://dx.doi.org/10.26452/fjphs.v4i2.604.

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The aim of the present work is to prepare anti-cancer drugs through In – Silico Biological Evaluation using SWISS ADME. The new Swiss ADME web tool, which includes in-house expert methods like the BOILED-Egg, Ilogp, and Bioavailability Radar, provides free access to a pool of quick yet reliable predictive models for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry friendliness. It is developed to predict various pharmacodynamics and pharmacokinetics properties of small molecules, helping researchers in the drug discovery and development process. Researchers

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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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ND, Nizamuddin. "In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME." In – Silico Biological Evaluation of Anticancer Drugs - SWISS ADME 4, no. 2 (2024): 39–55. https://doi.org/10.5281/zenodo.14651647.

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The aim of the present work is to prepare anti-cancer drugs through <em>In – Silico</em> Biological Evaluation using SWISS ADME. The new Swiss ADME web tool, which includes in-house expert methods like the BOILED-Egg, Ilogp, and Bioavailability Radar, provides free access to a pool of quick yet reliable predictive models for physicochemical properties, pharmacokinetics, drug-likeness, and medicinal chemistry friendliness. It is developed to predict various pharmacodynamics and pharmacokinetics properties of small molecules, helping researchers in the drug discovery and development p

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13

Menestrina, Luca, Raquel Parrondo-Pizarro, Ismael Gómez, Ricard Garcia-Serna, Scott Boyer, and Jordi Mestres. "Refined ADME Profiles for ATC Drug Classes." Pharmaceutics 17, no. 3 (2025): 308. https://doi.org/10.3390/pharmaceutics17030308.

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Background: Modern generative chemistry initiatives aim to produce potent and selective novel synthetically feasible molecules with suitable pharmacokinetic properties. General ranges of physicochemical properties relevant for the absorption, distribution, metabolism, and excretion (ADME) of drugs have been used for decades. However, the therapeutic indication, dosing route, and pharmacodynamic response of the individual drug discovery program may ultimately define a distinct desired property profile. Methods: A methodological pipeline to build and validate machine learning (ML) models on phys

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14

Di, Li. "Strategic Approaches to Optimizing Peptide ADME Properties." AAPS Journal 17, no. 1 (2014): 134–43. http://dx.doi.org/10.1208/s12248-014-9687-3.

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15

Wu, Xiang, Jing Wang, Lory Tan, et al. "In Vitro ADME Profiling Using High-Throughput RapidFire Mass Spectrometry." Journal of Biomolecular Screening 17, no. 6 (2012): 761–72. http://dx.doi.org/10.1177/1087057112441013.

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Early assessment of absorption, distribution, metabolism, and excretion (ADME) properties of drug candidates has become an essential component of modern drug discovery. ADME characterization is important in identifying compounds early that are likely to fail in later clinical development because of suboptimal pharmacokinetic properties or undesirable drug-drug interactions. Proper utilization of ADME results, meanwhile, can prioritize candidates that are more likely to have good pharmacokinetic properties and also minimize potential drug-drug interactions. By integrating a RapidFire system wit

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A., Nazrin Fathima* A. Sumathy S. Greeshma N. L. Gowrishankar. "Insilico Screening Of Novel Pyrimidinones As Potential Her2 Inhibitors Targeting Breast Cancer." International Journal in Pharmaceutical Sciences 2, no. 10 (2024): 344–49. https://doi.org/10.5281/zenodo.13895931.

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The molecular docking and ADME screening of newer 4-[4-(dimethylamino)phenyl]-6-phenylpyrimidin-2(5H)-ones derivatives were carried out. One of the major subtypes of breast cancer has overexpression of HER2. So here, all the compounds are screened for HER2 inhibitor activity. The ADME studies are performed on the SWISSADME webserver. The docking studies are performed in Autodock Vina integrated PyRx. Results depict that all derivatives binding affinity is greater than standard trastuzumab at the active site of HER2 and have significant ADME properties.

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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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18

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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19

Shen, Jie, Feixiong Cheng, You Xu, Weihua Li, and Yun Tang. "Estimation of ADME Properties with Substructure Pattern Recognition." Journal of Chemical Information and Modeling 50, no. 6 (2010): 1034–41. http://dx.doi.org/10.1021/ci100104j.

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20

Shen, Helen L., Armand G. Ngounou-Wetie, Lakshmi Ramanathan, et al. "Evolving understanding of ADME properties of oligonucleotide therapeutics." Drug Metabolism and Pharmacokinetics 33, no. 1 (2018): S44. http://dx.doi.org/10.1016/j.dmpk.2017.11.156.

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21

Butina, Darko, Matthew D. Segall, and Katrina Frankcombe. "Predicting ADME properties in silico: methods and models." Drug Discovery Today 7, no. 11 (2002): S83—S88. http://dx.doi.org/10.1016/s1359-6446(02)02288-2.

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22

Xiong, Guoli, Zhenxing Wu, Jiacai Yi, et al. "ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties." Nucleic Acids Research 49, W1 (2021): W5—W14. http://dx.doi.org/10.1093/nar/gkab255.

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Abstract Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that absorption, distribution, metabolism, excretion and toxicity (ADMET) should be evaluated as early as possible. In silico ADMET evaluation models have been developed as an additional tool to assist medicinal chemists in the design and optimization of leads. Here, we announced the release of ADMETlab 2.0, a completely redesigned version of the widely used AMDETlab web server for the predictions of pharmacokinetics and toxic

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23

BINOY, NIVYA, SHACHINDRA L. NARGUND, SHRAVAN L. NARGUND, and RAMA NARGUND. "Synthesis of Fluorinated Heterocyclic Compounds for Pharmacological Screening." Journal of Ultra Chemistry 17, no. 3 (2021): 16–24. http://dx.doi.org/10.22147/juc/170301.

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A series of derivatives of (E)-6-chloro-5-fluoro-2-styryl-1H-benzo[d]imidazole, and 5-fluoro-2-methylN-phenyl-1H-benzo[d]imidazol-6-amine was synthesized. Compounds confirmed by melting point, FT-IR, 1HNMR, Mass spectral analytical techniques and predicted for their ADME, Pharmacokinetic properties.Synthesized compounds screened for better antibacterial and antiinflammatory activity. To synthesize a series of novel trisubstituted fluorinated benzimidazole derivatives and evaluate the physicochemical, ADME and pharmacokinetic properties and biological activity. The starting material Flouro-chlo

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24

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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Asghar, Saira, and Rabia Iqtadar. "IN SILICO PHARMACOKINETIC PROFILING OF TRYPTAMINE DERIVATIVES BY SWISSADME AND ADMETSAR." Hamdard Journal of Pharmacy 2, no. 2 (2022): 34–40. http://dx.doi.org/10.61744/hjp.v2i2.54.

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Profiling of different pharmacokinetic parameters like the absorption, distribution, metabolism, and elimination known as ADME properties of drug molecules during initial phase of drug development might be beneficial in selection of molecules with less adverse ADME characteristics. ADME screening by in vivo testing is very time consuming, costly, and includes the animals. On the other hand, in silico ADME investigation is cheaper, better and offers correct results rapidly. In the current research study, the in-silico methods, namely SwissADME and admetSAR were used for brief and complete ADME

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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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Nerkar, A. G., S. A. Ghone, and A. K. Thaker. "In SilicoScreening of the Library of Pyrimidine Derivatives as Thymidylate Synthase Inhibitors for Anticancer Activity." E-Journal of Chemistry 6, no. 3 (2009): 665–72. http://dx.doi.org/10.1155/2009/352717.

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We here report the virtual screening of several series of pyrimidine derivatives forin silicoThymidylate Synthase (TS) inhibition to arrive at possible potential inhibitors of TS with acceptable pharmacokinetic or ADME (Absorption, Distribution, Metabolism and Excretion) properties. Library of the molecules was constructed based upon structural modifications of pyrimidines nucleus. Structural modifications in descending order were performed for the series of pyrimidines,vizfrom pyrimidines with five membered heterocyclic ring to pyrimidines with four membered heterocyclic ring to simple pyrimi

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Mishra, Shweta, and Rashmi Dahima. "IN VITRO ADME STUDIES OF TUG-891, A GPR-120 INHIBITOR USING SWISS ADME PREDICTOR." Journal of Drug Delivery and Therapeutics 9, no. 2-s (2019): 366–69. http://dx.doi.org/10.22270/jddt.v9i2-s.2710.

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Predicting the absorption, distribution, metabolism and elimination (ADME) profile of drug candidates before their synthesis, in the early stage of drug discovery, could help in selecting candidates with the less critical ADME profile. In vivo ADME assessment is found to be costly, time consuming and involve the lives of animals, so the in vitro ADME analysis is better, cheaper and provides accurate results quickly. TUG-891 is a GPR-120 inhibitor under clinical trials. The aim of the present study is to predict the in vitro ADME studies of TUG-891, to know the expected outcome of the clinical

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Marbun, Prajona, Arief Rahman Hakim, Navista Sri Octa Ujiantari, Bambang Sulistyo Ari Sudarmanto, and Agung Endro Nugroho. "In Silico Pharmacokinetics Study of 2,5-Dibenzylidenecyclopentanone Analogs as Mono-Ketone Versions of Curcumin." BIO Web of Conferences 75 (2023): 04002. http://dx.doi.org/10.1051/bioconf/20237504002.

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The absorption-distribution-metabolism-excretion (ADME) profile is a crucial parameter that indicates the pharmacokinetics of the drug. The pharmacokinetic properties of a drug represent the fate of the drug in the body. Curcumin is a main compound in turmeric produced by plants of the Curcuma longa species, and has several pharmacological effects in animal and human clinical studies. However, preclinical and clinical studies have shown that curcumin has pharmacokinetic limitations such as poor bioavailability and rapid metabolism which restrict its widespread use. Therefore, various modificat

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Carlson, Timothy, and Michael Fisher. "Recent Advances in High Throughput Screening for ADME Properties." Combinatorial Chemistry & High Throughput Screening 11, no. 3 (2008): 258–64. http://dx.doi.org/10.2174/138620708783877717.

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Balakin, Konstantin, Yan Ivanenkov, Nikolay Savchuk, Andrey Ivashchenko, and Sean Ekins. "Comprehensive Computational Assessment of ADME Properties Using Mapping Techniques." Current Drug Discovery Technologies 2, no. 2 (2005): 99–113. http://dx.doi.org/10.2174/1570163054064666.

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Yamashita, Fumiyoshi, and Mitsuru Hashida. "In Silico Approaches for Predicting ADME Properties of Drugs." Drug Metabolism and Pharmacokinetics 19, no. 5 (2004): 327–38. http://dx.doi.org/10.2133/dmpk.19.327.

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Gonec, Tomas, Dominika Pindjakova, Lucia Vrablova, et al. "Antistaphylococcal Activities and ADME-Related Properties of Chlorinated Arylcarbamoylnaphthalenylcarbamates." Pharmaceuticals 15, no. 6 (2022): 715. http://dx.doi.org/10.3390/ph15060715.

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Pattern 1-hydroxy-N-(2,4,5-trichlorophenyl)-2-naphthamide and the thirteen original carbamates derived from it were prepared and characterized. All the compounds were tested against Staphylococcus aureus ATCC 29213 as a reference and quality control strain and in addition against three clinical isolates of methicillin-resistant S. aureus (MRSA). Moreover, the compounds were evaluated against Enterococcus faecalis ATCC 29212, and preliminary in vitro cytotoxicity of the compounds was assessed using the human monocytic leukemia cell line (THP-1). The lipophilicity of the prepared compounds was e

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Geerts, Tessy, and Yvan Vander Heyden. "In Silico Predictions of ADME-Tox Properties: Drug Absorption." Combinatorial Chemistry & High Throughput Screening 14, no. 5 (2011): 339–61. http://dx.doi.org/10.2174/138620711795508359.

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Hofmans, Sam, Tom Vanden Berghe, Lars Devisscher, et al. "Novel Ferroptosis Inhibitors with Improved Potency and ADME Properties." Journal of Medicinal Chemistry 59, no. 5 (2016): 2041–53. http://dx.doi.org/10.1021/acs.jmedchem.5b01641.

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Nagaladinne, Nizamuddin, Abdul Ahad Hindustan, and Devanna Nayakanti. "Design, Synthesis and Molecular Modelling Studies of 1-Methyl-3-(4-Substituted phenyl-1,3- thiazol-2-yl)-2-(pyridin-3-yl)-2,3-dihydroquinazolin-4(1H)-ones as Potent Anticancer Agents." Asian Journal of Chemistry 32, no. 12 (2020): 3067–74. http://dx.doi.org/10.14233/ajchem.2020.22930.

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The present study involves the design, synthesis, characterization and molecular docking studies of biologically active quinazolin-4-ones, which were synthesized by condensing 2-amino-4-substituted phenylthiazole with N-methylbenzoxazin-4-one. The N-methylbenzoxazin-4-one and 2-amino-4- substituted phenylthiazole were synthesized from N-methylanthranilic acid and substituted ketones, respectively. The ADME properties determined the synthetic accessibility of quinazolin-4-ones by in silico Swiss ADME. The colorectal anticancer screening was done by using cell HT-29 human colorectal adenocarcino

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Elagawany, Mohamed, Lamees Hegazy, Feng Cao, et al. "Identification of 4-isopropyl–thiotropolone as a novel anti-microbial: regioselective synthesis, NMR characterization, and biological evaluation." RSC Advances 8, no. 52 (2018): 29967–75. http://dx.doi.org/10.1039/c8ra06297h.

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Tsantili-Kakoulidou, Anna. "The Position of ADME Predictions in Multi-Objective QSAR." International Journal of Quantitative Structure-Property Relationships 6, no. 1 (2021): 1–8. http://dx.doi.org/10.4018/ijqspr.2021010101.

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ADME properties and toxicity predictions play an essential role in prioritization and optimization of drug molecules. According to recent statistics, drug efficacy and safety are principal reasons for drug failure. In this perspective, the position of ADME predictions in the evolution of traditional QSAR from the single objective of biological activity to a multi-task concept is discussed. The essential features of ADME and toxicity QSAR models are highlighted. Since such models are applied to prioritize existing or virtual project compounds with already established or predicted target affinit

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Widiyarti, Galuh, Andini Sundowo, Megawati Megawati, and Teni Ernawati. "Synthesis, Characterization, Anticancer and In Silico ADME Properties of Caproic Acid Derivatives against P388 Cancer Cell Lines." Indonesian Journal of Pharmaceutical Science and Technology 1, no. 2 (2019): 1. http://dx.doi.org/10.24198/ijpst.v1i2.20192.

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The in-silico properties of absorption, distribution, metabolism, and excretion (ADME) and drugs likeness of caproic acid ester derivativeswere evaluated. The esterification of caproic acid from palm kernel oil with sitronelol and geraniol from citronella oil has been carried out using base (NaOH) catalyst. The cytotoxicity of ester compounds were also tested against P388 murine leukemia cancer cell lines using MTT method. Analysis of the ester productswere carried outusing spectroscopic (IR, MS and 1H-NMR) methods, which were confirmed that the desired compounds were successfully synthesized.

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Bhondwe, Rahul, Nishant Nandkhile, and Sachin Vanpure. "In Silico ADME/ Tox profile of tetrasubstitutedazadipyrrins." Journal of Ultra Chemistry 18, no. 2 (2022): 21–23. http://dx.doi.org/10.22147/juc/180201.

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We have explored the ADME (Absorption, Distribution, Metabolism and Excretion) profile of eight different derivatives of tetrasubstitutedaza-dipyrrins. Compound 1-9 are screened with the help of onlinewebtoolSwissADME. Studies were performed for pharmacokinetic, lipophilicity, water solubility, bioavailability and drug likeness properties. Compound 9 found to a optimum among all the compounds under investigation.

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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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Tibbitts, Jay, David Canter, Ryan Graff, Alison Smith, and Leslie A. Khawli. "Key factors influencing ADME properties of therapeutic proteins: A need for ADME characterization in drug discovery and development." mAbs 8, no. 2 (2015): 229–45. http://dx.doi.org/10.1080/19420862.2015.1115937.

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Adianingsih, Oktavia Rahayu, Uswatun Khasanah, Kevin Diagonsa Anandhy, and Valentina Yurina. "In silico ADME-T and molecular docking study of phytoconstituents from Tithonia diversifolia (Hemsl.) A. Gray on various targets of diabetic nephropathy." Journal of Pharmacy & Pharmacognosy Research 10, no. 4 (2022): 571–94. http://dx.doi.org/10.56499/jppres22.1345.10.4.571.

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Context: Tithonia diversifolia (Hemsl.) A. Grayhas been known for treatment of diabetes mellitus, yet its mechanism as anti-diabetic has not been defined. There are various therapeutic targets for diabetes and its complication such as diabetic nephropathy. Aims: To investigate the mechanism of phytoconstituents in Tithonia diversifolia to various targets of diabetic nephropathy and predict the pharmacokinetic profile such as absorption, distribution, metabolism, elimination, and toxicity (ADME-T). Methods: Eighteen phytoconstituents in Tithonia diversifolia were analyzed for drug-likeness. The

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Luippold, Andreas H., Thomas Arnhold, Wolfgang Jörg, Beate Krüger, and Roderich D. Süssmuth. "Application of a Rapid and Integrated Analysis System (RIAS) as a High-Throughput Processing Tool for In Vitro ADME Samples by Liquid Chromatography/Tandem Mass Spectrometry." Journal of Biomolecular Screening 16, no. 3 (2011): 370–77. http://dx.doi.org/10.1177/1087057110397358.

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Over the past decade, drug discovery programs have started to address the optimization of key ADME properties already at an early stage of the process. Hence, analytical chemists have been confronted with tremendously rising sample numbers and have had to develop methodologies accelerating quantitative liquid chromatography/tandem mass spectrometry (LC/MS/MS). This article focuses on the application of a generic and fully automated LC/MS/MS, named Rapid and Integrated Analysis System (RIAS), as a high-throughput platform for the rapid quantification of drug-like compounds in various in vitro A

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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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Deb, Subrata, Anthony Allen Reeves, Robert Hopefl, and Rebecca Bejusca. "ADME and Pharmacokinetic Properties of Remdesivir: Its Drug Interaction Potential." Pharmaceuticals 14, no. 7 (2021): 655. http://dx.doi.org/10.3390/ph14070655.

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On 11 March 2020, the World Health Organization (WHO) classified the Coronavirus Disease 2019 (COVID-19) as a global pandemic, which tested healthcare systems, administrations, and treatment ingenuity across the world. COVID-19 is caused by the novel beta coronavirus Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). Since the inception of the pandemic, treatment options have been either limited or ineffective. Remdesivir, a drug originally designed to be used for Ebola virus, has antiviral activity against SARS-CoV-2 and has been included in the COVID-19 treatment regimens. Remdesi

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M. Honorio, Kathia, Tiago L. Moda, and Adriano D. Andricopulo. "Pharmacokinetic Properties and In Silico ADME Modeling in Drug Discovery." Medicinal Chemistry 9, no. 2 (2013): 163–76. http://dx.doi.org/10.2174/1573406411309020002.

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Li, Albert P. "Screening for human ADME/Tox drug properties in drug discovery." Drug Discovery Today 6, no. 7 (2001): 357–66. http://dx.doi.org/10.1016/s1359-6446(01)01712-3.

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McMasters, Daniel R. "Guest editorial for special issue on “ADME and Physical Properties”." Journal of Computer-Aided Molecular Design 21, no. 12 (2007): 649–50. http://dx.doi.org/10.1007/s10822-007-9158-3.

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Haraya, Kenta. "Improving ADME properties of therapeutic antibodies by novel engineering technologies." Drug Metabolism and Pharmacokinetics 61 (June 2025): 101086. https://doi.org/10.1016/j.dmpk.2025.101086.

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