Performance of Quantum Annealing Machine Learning Classification Models on ADMET Datasets

Authors: Salloum, H., Sabbagh, K., Savchuk, V., Lukin, R., Orabi, O., Isangulov, M., Mazzara, M.

Source: IEEE Access Access, IEEE. 13:16263-16287 2025

Optimal Transport Based Graph Kernels for Drug Property Prediction

Authors: Aburidi, M., Marcia, R.

Source: IEEE Open Journal of Engineering in Medicine and Biology IEEE Open J. Eng. Med. Biol. Engineering in Medicine and Biology, IEEE Open Journal of. 6:152-157 2025

LEMTL: Enhancing the pharmacokinetic predictions of multitask learning with existing pharmacokinetics

Authors: Li, Ying, Deng, Xiao, Lv, Jingsong, Chen, Hongyang, Yang, Yao

Source: 2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) Bioinformatics and Biomedicine (BIBM), 2024 IEEE International Conference on. :836-841 Dec, 2024

Relation: 2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

Therapeutic strategy to identify potential RAGE inhibitors against Alzheimer’s disease: An in-silico approach

Authors: Bhogal, Inderjeet, Pankaj, Vaishali, Roy, Sudeep

Source: 2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) Bioinformatics and Biomedicine (BIBM), 2024 IEEE International Conference on. :6061-6068 Dec, 2024

Relation: 2024 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

In Silico Docking Studies of Phytochemicals from Oxalis Corniculata for Anti-Inflammatory Effects Targeting COX-4

Authors: Sindhu, R, Reddy, A H Manjunatha, Manokaran, Sumathra, SD, Shruthi

Source: 2024 8th International Conference on Computational System and Information Technology for Sustainable Solutions (CSITSS) Computational System and Information Technology for Sustainable Solutions (CSITSS), 2024 8th International Conference on. :1-5 Nov, 2024

Relation: 2024 8th International Conference on Computational System and Information Technology for Sustainable Solutions (CSITSS)

Implementation of Optimized Long Short-Term Memory with Grey Wolf Optimizer for Human Oral Bioavailability

Authors: Madani, Hafian Fathul, Jondri, Kurniawan, Isman

Source: 2024 International Conference on Data Science and Its Applications (ICoDSA) Data Science and Its Applications (ICoDSA), 2024 International Conference on. :322-327 Jul, 2024

Relation: 2024 International Conference on Data Science and Its Applications (ICoDSA)

Wasserstein Distance-Based Graph Kernel for Enhancing Drug Safety and Efficacy Prediction *

Authors: Aburidi, Mohammed, Marcia, Roummel

Source: 2024 IEEE First International Conference on Artificial Intelligence for Medicine, Health and Care (AIMHC) AIMHC Artificial Intelligence for Medicine, Health and Care (AIMHC), 2024 IEEE First International Conference on. :113-119 Feb, 2024

Relation: 2024 IEEE First International Conference on Artificial Intelligence for Medicine, Health and Care (AIMHC)

Implementation of Hybrid Bat Algorithm-Ensemble on Human Oral Bioavailability Prediction of Drug Candidate

Authors: Wirasantoso, Muhamad Farhan, Hasmawati, Kurniawan, Isman

Source: 2024 ASU International Conference in Emerging Technologies for Sustainability and Intelligent Systems (ICETSIS) Emerging Technologies for Sustainability and Intelligent Systems (ICETSIS), 2024 ASU International Conference in. :1663-1667 Jan, 2024

Relation: 2024 ASU International Conference in Emerging Technologies for Sustainability and Intelligent Systems (ICETSIS)

Designing Next-Generation Drug-Like Molecules for Medicinal Applications

Contributors: Khan, Imtiaz, Zaib, Sumera

Subject Terms: anthraquinones, antidiabetic, antimicrobial, Cassia obtusifolia L., hepatoprotection, neuro protection, spirooxindole, azomethine ylides, [3+2] cycloaddition reaction, anti-cancer activity, amide, anti-inflammatory, COX-2, iNOS, NO, PGE2, pyrazole, quinoline, thiosemicarbazone, molecular design, hybridization, Alzheimer’s disease, neurodegeneration, drug therapy, cholinesterases, enzyme inhibition, molecular docking, diabetes, drug delivery, α-glucosidase, in vivo studies, α-mangostin, nanosponges, quasi-emulsion method, HER4, ErbB4, cancer, kinase inhibitors, structure-activity relationship, hesperetin derivatives, PTP1B, hesperetin 5-O-glucoside, baricitinib, bioavailability, encapsulation, hybrid nanoparticles, poly(d,l-lactide-coglycolide), stearin, anticancer, kinase inhibitor, neurodegenerative disorders, deep machine learning, generative modeling, kinase inhibitor design, Bruton’s tyrosine kinase, covalent inhibitors, 3-phenyl-β-alanine 1,3,4-oxadiazole hybrids, carbonic anhydrase-II, dental caries, biofilm, glucosyltransferases, virtual screening, antibiofilm, antimicrobial ADMET profiling, triterpenoic acid, ursolic acid, oleanolic acid, betulinic acid, rhodamine B, rhodamine 101, cytotoxicity, SARS-CoV-2 nsp16-nsp10 2′-o-methyltransferase, FDA approved drugs, molecular fingerprints, structural similarity, MD simulations, MMPBSA, immunomodulatory, apoptosis, in silico studies, nicotinamide, VEGFR-2, amino acyl coumarins, (pseudo)-dipeptidyl coumarins, carbonic anhydrases (CAs), monoamine oxidases (MAOs), iodinated histidines, membrane active peptides, anticryptococcal activity, iodopeptides, pore formation, cell lysis, antifungal agents, Research and information: general, Thermodynamics and heat

File Description: application/octet-stream

Access URL: https://directory.doabooks.org/handle/20.500.12854/153156
https://mdpi.com/books/pdfview/book/10429

Evaluation of AutoML Frameworks for Computational ADMET Screening in Drug Discovery & Development

Authors: Narayanan, Advaith Nila, Das, Shyam Sundar, Mirnalinee, T.T.

Source: 2023 IEEE International Conference on Bioinformatics and Biomedicine (BIBM) Bioinformatics and Biomedicine (BIBM), 2023 IEEE International Conference on. :4929-4931 Dec, 2023

Relation: 2023 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)

Comparison of PDE-5 inhibitors used in erectile dysfunction with some candidate molecules: A study involving molecular docking, ADMET, DFT, biological target, and activity

Authors: Süleyman Sağır, Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert

Source: BMC Urology, Vol 25, Iss 1, Pp 1-30 (2025)

Subject Terms: Erectile dysfunction, PDE-5 inhibitors, NOS, Arginase II, ADMET, Molecular docking, Diseases of the genitourinary system. Urology, RC870-923

File Description: electronic resource

Relation: https://doaj.org/toc/1471-2490

Access URL: https://doaj.org/article/c0f8c5d6da6d4112bfffef3328e63caf

Exploring the binding potential of natural compounds to carbonic anhydrase of cyanobacteria through computer-based simulations

Authors: Archana Padhiary, Showkat Ahmad Mir, Aiswarya Pati, Binata Nayak

Source: Discover Applied Sciences, Vol 7, Iss 3, Pp 1-17 (2025)

Subject Terms: Beta-Carbonic anhydrase, Natural inhibitors, ADMET, Molecular docking, Molecular dynamics simulation, Science (General), Q1-390

File Description: electronic resource

Relation: https://doaj.org/toc/3004-9261

Access URL: https://doaj.org/article/23f0d789779349948b2dd93f7dc89651

Novel coumarin chalcone derivatives: synthesis, docking, and antimicrobial evaluation

Authors: Sumita Kumari, Amit Sharma, Sonia Yadav

Source: Journal of Applied Pharmaceutical Research, Vol 13, Iss 1, Pp 62-74 (2025)

Subject Terms: dna gyrase, antimicrobial, coumarin, chalcone, molecular docking, admet, Pharmacy and materia medica, RS1-441, Therapeutics. Pharmacology, RM1-950

File Description: electronic resource

Relation: https://japtronline.com/index.php/joapr/article/view/838; https://doaj.org/toc/2348-0335

Access URL: https://doaj.org/article/71618f3c13554874bfbdf4dc1c500488

Synthesis, In Vitro and In Silico Molecular Docking Studies of Novel Phthalimide–Pyrimidine Hybrid Analogues to Thalidomide as Potent Antitubercular Agents

Authors: Wael Shehta, Norah A. Alsaiari, Basant Farag, Marwa M. Abdel-Aziz, Shaker Youssif, Sherin M Elfeky, Samar El-Kalyoubi, Nermine A. Osman

Source: SynOpen, Vol 09, Iss 01, Pp 73-83 (2025)

Subject Terms: Mycobacterium tuberculosis, ADMET studies, docking simulation, enzyme inhibition, phthalimide–pyrimidine hybrids, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2509-9396

Access URL: https://doaj.org/article/22bf4ef0c85340128673e4dc2715e5a7

Exploring the Therapeutic Potential of Kalanchoe Pinnata: A Comprehensive Analysis of Bioactive Compounds and Pharmacological Activities

Authors: Dakshina Bhusal, Manila Poudel, Ashika Tamang, Sujan Dhital, Nirmal Parajuli, Timila Shrestha, Samjhana Bharati, Binita Maharjan, Jhashanath Adhikari Subin, Bishnu Prasad Marasini, Ram Lal Swagat Shrestha

Source: Biology, Medicine & Natural Product Chemistry, Vol 13, Iss 2, Pp 617-625 (2025)

Subject Terms: admet, antioxidant, cytotoxicity, gc-ms, phytochemical screening, Biology (General), QH301-705.5

File Description: electronic resource

Relation: https://sciencebiology.org/index.php/BIOMEDICH/article/view/609; https://doaj.org/toc/2089-6514; https://doaj.org/toc/2540-9328

Access URL: https://doaj.org/article/19a1aa4192d84d72ac1079c4cc16882a

Identification of promising SARS-CoV-2 main protease inhibitor through molecular docking, dynamics simulation, and ADMET analysis

Authors: Ganesh Sharma, Neeraj Kumar, Chandra Shekhar Sharma, Taha Alqahtani, Yewulsew Kebede Tiruneh, Sharifa Sultana, Gabriel Vinícius Rolim Silva, Gabriela de Lima Menezes, Magdi E. A. Zaki, Jonas Ivan Nobre Oliveira

Source: Scientific Reports, Vol 15, Iss 1, Pp 1-18 (2025)

Subject Terms: COVID-19, Mpro, Molecular Docking, SARS-CoV-2, 3CLpro, Molecular dynamics, ADMET, Medicine, Science

File Description: electronic resource

Relation: https://doaj.org/toc/2045-2322

Access URL: https://doaj.org/article/f68adbfe10b043c9b6b103514128b9af

Prediction of ADMET profile and anti-inflammatory potential of chamuangone

Authors: Sompot Jantarawong, Puripat Wathanaphanit, Pharkphoom Panichayupakaranant, Yutthana Pengjam

Source: Scientific Reports, Vol 15, Iss 1, Pp 1-15 (2025)

Subject Terms: Chamuangone, Macrophage, ADMET, Inflammation, Molecular docking, Medicine, Science

File Description: electronic resource

Relation: https://doaj.org/toc/2045-2322

Access URL: https://doaj.org/article/44d45575f3984d2eade3e80aeb14dd2b

An in-depth study of indolone derivatives as potential lung cancer treatment

Authors: Mohammed Er-rajy, Mohamed El fadili, Radwan Alnajjar, Sara Zarougui, Somdutt Mujwar, Khalil Azzaoui, Hatem A. Abuelizz, Belkheir Hammouti, Menana Elhallaoui

Source: Scientific Reports, Vol 15, Iss 1, Pp 1-12 (2025)

Subject Terms: PI3K-PDK1-AKT pathway, DFT study, Molecular docking, Molecular dynamic, ADMET properties, Medicine, Science

File Description: electronic resource

Relation: https://doaj.org/toc/2045-2322

Access URL: https://doaj.org/article/b5ad51fb0f5247a7bba169145abbb35e

Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity

Authors: Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert

Source: BMC Chemistry, Vol 19, Iss 1, Pp 1-32 (2025)

Subject Terms: H1 receptor blockers, Antiallergic molecules, ADMET, Molecular docking, DFT, Biological target, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2661-801X

Access URL: https://doaj.org/article/98048d52084d49e795f9f5dc072218f9

Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study

Authors: Velid Unsal, Reşit Yıldız, Aziz Korkmaz, Başak Doğru Mert, Cemile Gunbegi Calıskan, Erkan Oner

Source: BMC Chemistry, Vol 19, Iss 1, Pp 1-28 (2025)

Subject Terms: EVOO, Sarı Ulak, ADMET, DFT, Molecular docking, Gene network analysis, Chemistry, QD1-999

File Description: electronic resource

Relation: https://doaj.org/toc/2661-801X

Access URL: https://doaj.org/article/0b967b491ca74d6ba8e92e3e5886bcde