Machine Learning for Antiviral Drug Discovery: Application of XGBoost-TPE for Predicting Bioactivity of Hepatitis C Inhibitors

Authors: Noviandy, Teuku Rizky, Maulana, Aga, Idroes, Ghifari Maulana, Suhendra, Rivansyah, Afidh, Razief Perucha Fauzie, Idroes, Rinaldi

Source: 2024 International Conference on Electrical Engineering and Informatics (ICELTICs) Electrical Engineering and Informatics (ICELTICs), 2024 International Conference on. :62-67 Sep, 2024

Relation: 2024 International Conference on Electrical Engineering and Informatics (ICELTICs)

Enhancing Breast Cancer Drug Development: Predicting Bioac-tivity and ADMET Properties of ERα Targeting Compounds through Machine Learning

Authors: Lin, Shaolong, Liu, Ruoyu, Yang, Qiuzhi, LIu, Baoquan

Source: 2023 5th International Conference on Machine Learning, Big Data and Business Intelligence (MLBDBI) Machine Learning, Big Data and Business Intelligence (MLBDBI), 2023 5th International Conference on. :58-62 Dec, 2023

Relation: 2023 5th International Conference on Machine Learning, Big Data and Business Intelligence (MLBDBI)

On trees with a given number of segments and their maximum general $ Z $-type index

Authors: Hicham Saber, Zahid Raza, Abdulaziz M. Alanazi, Adel A. Attiya, Akbar Ali

Source: AIMS Mathematics, Vol 10, Iss 1, Pp 195-207 (2025)

Subject Terms: topological index, extremal graphs, general platt index, segment, molecular descriptors, Mathematics, QA1-939

File Description: electronic resource

Relation: https://doaj.org/toc/2473-6988

Access URL: https://doaj.org/article/9bb3648981ff4616ab04cc8c089d7222

Artificial Neural Networks Screening for JWH Synthetic Cannabinoids: a Comparative Analysis Regarding their Specificity and Accuracy

Authors: Burlacu, Catalina Mercedes, Gosav, Steluta, Burlacu, Bianca Andreea, Praisler, Mirela

Source: 2022 E-Health and Bioengineering Conference (EHB) E-Health and Bioengineering Conference (EHB), 2022. :1-4 Nov, 2022

Relation: 2022 E-Health and Bioengineering Conference (EHB)

LSTM Molecular Descriptor-Free QSAR Application Research Based on Genetic Algorithm Optimization

Authors: Guan, JianLin, Liu, Jing

Source: 2022 3rd International Conference on Big Data, Artificial Intelligence and Internet of Things Engineering (ICBAIE) Big Data, Artificial Intelligence and Internet of Things Engineering (ICBAIE), 2022 3rd International Conference on. :625-628 Jul, 2022

Relation: 2022 3rd International Conference on Big Data, Artificial Intelligence and Internet of Things Engineering (ICBAIE)

Artificial intelligence in antidiabetic drug discovery: The advances in QSAR and the prediction of α-glucosidase inhibitors

Authors: Adeshina I. Odugbemi, Clement Nyirenda, Alan Christoffels, Samuel A. Egieyeh

Source: Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 2964-2977 (2024)

Subject Terms: QSAR, Molecular descriptors, Machine learning, Deep learning, Diabetes, α-glucosidase, Biotechnology, TP248.13-248.65

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S200103702400237X; https://doaj.org/toc/2001-0370

Access URL: https://doaj.org/article/13bc196e36e14e1a8560a9f8872d564e

Computerized Detection of JWH Synthetic Cannabinoids Class Membership Based on Machine Learning Algorithms and Molecular Descriptors

Authors: Burlacu, Catalina Mercedes, Praisler, Mirela, Burlacu, Adrian Constantin

Source: 2022 IEEE International Conference on Automation, Quality and Testing, Robotics (AQTR) Automation, Quality and Testing, Robotics (AQTR), 2022 IEEE International Conference on. :1-5 May, 2022

Relation: 2022 IEEE International Conference on Automation, Quality and Testing, Robotics (AQTR)

Interpretable machine learning approach to predict Hepatitis C virus NS5B inhibitor activity using voting-based LightGBM and SHAP

Authors: Teuku Rizky Noviandy, Aga Maulana, Irvanizam Irvanizam, Ghazi Mauer Idroes, Nur Balqis Maulydia, Trina Ekawati Tallei, Muhammad Subianto, Rinaldi Idroes

Source: Intelligent Systems with Applications, Vol 25, Iss , Pp 200481- (2025)

Subject Terms: Bayesian optimization, SHAP, Molecular descriptors, QSAR, Cybernetics, Q300-390, Electronic computers. Computer science, QA75.5-76.95

File Description: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2667305325000079; https://doaj.org/toc/2667-3053

Access URL: https://doaj.org/article/450a007858a64dd0a2944aa31ded1987

Predicting AXL Inhibition of Chemicals using Molecular Descriptors and Machine Learning Methods

Authors: Khan, Mohammad Badhruddouza, Shahrior, Rahat, Asha, Ramisa Tasnia, Saha, Pranto Soumik

Source: 2021 5th International Conference on Electrical Information and Communication Technology (EICT) Electrical Information and Communication Technology (EICT), 2021 5th International Conference on. :1-6 Dec, 2021

Relation: 2021 5th International Conference on Electrical Information and Communication Technology (EICT)

Understanding predictions of drug profiles using explainable machine learning models

Authors: Caroline König, Alfredo Vellido

Source: BioData Mining, Vol 17, Iss 1, Pp 1-25 (2024)

Subject Terms: ADME properties, Explainable machine learning, Molecular descriptors, Drug design, Computer applications to medicine. Medical informatics, R858-859.7, Analysis, QA299.6-433

File Description: electronic resource

Relation: https://doaj.org/toc/1756-0381

Access URL: https://doaj.org/article/b2fd006461574070badfbfb3b006cb7d

Insights into predicting equilibrium conditions of clathrate hydrates of methane + water-soluble hydrate former

Authors: Hosseini, Mostafa ^a, Boudreault, Richard ^b, Leonenko, Yuri ^{a, c, ⁎}

Source: In Fuel 15 March 2025 384

Molecular descriptors in quantum chemistry: Digging into the molecular surface

Authors: Abdeen, Ossama ^⁎, Ismael, Mohamed ^⁎, Abdou, Aly ^⁎

Source: In Journal of Molecular Liquids 1 March 2025 421

The predictivity of QSARs for toxicity: Recommendations for improving model performance

Authors: Cronin, Mark T.D. ^⁎, Basiri, Homa, Chrysochoou, Georgios, Enoch, Steven J., Firman, James W., Spînu, Nicoleta, Madden, Judith C.

Source: In Computational Toxicology March 2025 33

Molecular descriptor-based artificial intelligence frameworks for the estimation of bio-oil yield from agricultural waste

Authors: Yeole, Shreya P., Prasad, Tanishq, Kundu, Debashis ^⁎

Source: In Renewable Energy 1 February 2025 239

A Multimodal Learning Model based on a QSPR approach for the estimation of RON, MON and CN, for any C, H, O hydrocarbons

Authors: Bounaceur, Roda ^⁎, Barthélemy, Nicolas, Delort, Nicolas, Herbinet, Olivier, Battin-Leclerc, Frédérique

Source: In Fuel 1 February 2025 381 Part C

Machine learning assisted designing of polymers with lower reorganization energies for the possible use as donor and acceptors for organic solar cells

Authors: Hussain, Ejaz ^a, Soliman, Mohamed Mohamed ^b, El-Bahy, Salah M. ^c, Naeem, Sumaira ^{d, ⁎}, Khan, Numan ^e

Source: In Solar Energy 15 January 2025 286

MDbDMRP: A novel molecular descriptor-based computational model to identify drug-miRNA relationships

Authors: Daroch, Amit ^{a, b}, Purohit, Rituraj ^{c, ⁎}

Source: In International Journal of Biological Macromolecules January 2025 287

Quantitative structure-property relationship for gas-chromatographic retention indices of volatile organic compounds in colored-quinoa seeds

Authors: Rojas, Cristian ^{a, ⁎}, Cedillo, Juan Fernando ^a, Sarmiento, Nicole ^a, Pis Diez, Reinaldo ^b, Duchowicz, Pablo R. ^c

Source: In Journal of Food Composition and Analysis January 2025 137 Part A

Predicting Smell Perception from Molecular Descriptors Using Machine Learning Approach

Authors: Tyagi, Pankaj, Vishwakarma, Anupam, Tiwary, Uma Shanker, Varadwaj, Pritish Kumar

Source: 2020 International Conference Engineering and Telecommunication (En&T) Engineering and Telecommunication (En&T), 2020 International Conference. :1-5 Nov, 2020

Relation: 2020 International Conference Engineering and Telecommunication (En&T)

Prediction of Kovats Retention Indices for Fragrance and Flavor using Artificial Neural Network

Authors: Maulana, Aga, Noviandy, Teuku Rizky, Idroes, Rinaldi, Sasmita, Novi Reandy, Suhendra, Rivansyah, Irvanizam, Irvanizam

Source: 2020 International Conference on Electrical Engineering and Informatics (ICELTICs) Electrical Engineering and Informatics (ICELTICs), 2020 International Conference on. :1-5 Oct, 2020

Relation: 2020 International Conference on Electrical Engineering and Informatics (ICELTICs)