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2025	Development of machine learning-based quantitative structure–activity relationship models for predicting plasma half-lives of drugs in six common food animal species Toxicological Sciences Pei-Yu Wu, Wei-Chun Chou, Xue Wu, Venkata N Kamineni, Yashas Kuchimanchi, Lisa A Tell, Fiona P Maunsell, Zhoumeng Lin
2024	Screening of fermented milks with Lactococcus and Lactobacillus strains isolated from artisanal Mexican cheeses by the evaluation of the in vitro inhibition of enzymes associated to neurodegeneration International Journal of Food Science & Technology Maritza Castro‐Salomón, Lilia M. Beltrán‐Barrientos, Aarón F. González‐Córdova, Adrián Hernández‐Mendoza, María J. Torres‐Llanez, Belinda Vallejo‐Cordoba
2024	Virtual screening and invitro evaluation of cyclooxygenase inhibitors from Tinospora cordifolia using the machine learning tool Journal of Biomolecular Structure and Dynamics Amaze Mathe, Viswajit Mulpuru, Sudheer Kumar Katari, Abraham Peele Karlapudi, Venkateswarulu T.C
2024	2024 9th International Conference on Information Technology and Digital Applications (ICITDA) Alyssa Imani, Bens Pardamean
2024	Leveraging new approach methodologies: ecotoxicological modelling of endocrine disrupting chemicals to Danio rerio through machine learning and toxicity studies Toxicology Mechanisms and Methods Gopal Italiya, Sangeetha Subramanian
2024	Computational prediction of small molecules targeting Lassa fever drug target using quantitative structure activity relationship (QSAR) and random forest algorithm Journal of Computational Biology and Bioinformatics Research Makolo Angela, Stephen Gboyega Pelumi
2023	<i>In Silico</i> Pharmacokinetic and Molecular Docking Studies of Natural Plants against Essential Protein KRAS for Treatment of Pancreatic Cancer Journal of Natural Remedies Marsha Mariya Kappan, Joby George
2023	Integrating Genetic Algorithm and LightGBM for QSAR Modeling of Acetylcholinesterase Inhibitors in Alzheimer's Disease Drug Discovery Malacca Pharmaceutics Teuku Rizky Noviandy, Aga Maulana, Ghazi Mauer Idroes, Nur Balqis Maulydia, Mohsina Patwekar, Rivansyah Suhendra, Rinaldi Idroes
2023	Exploring the Chemical Space of CYP17A1 Inhibitors Using Cheminformatics and Machine Learning Molecules Tianshi Yu, Tianyang Huang, Leiye Yu, Chanin Nantasenamat, Nuttapat Anuwongcharoen, Theeraphon Piacham, Ruobing Ren, Ying-Chih Chiang
2023	Ensemble Machine Learning Approach for Quantitative Structure Activity Relationship Based Drug Discovery: A Review Infolitika Journal of Data Science Teuku Rizky Noviandy, Aga Maulana, Ghazi Mauer Idroes, Talha Bin Emran, Trina Ekawati Tallei, Zuchra Helwani, Rinaldi Idroes
2023	Validation of Acetylcholinesterase Inhibition Machine Learning Models for Multiple Species Chemical Research in Toxicology Patricia A. Vignaux, Thomas R. Lane, Fabio Urbina, Jacob Gerlach, Ana C. Puhl, Scott H. Snyder, Sean Ekins
2023	Machine Learning-Based Approach to Developing Potent EGFR Inhibitors for Breast Cancer─Design, Synthesis, and In Vitro Evaluation ACS Omega Hossam Nada, Anam Rana Gul, Ahmed Elkamhawy, Sungdo Kim, Minkyoung Kim, Yongseok Choi, Tae Jung Park, Kyeong Lee
2023	Algorithms for Intelligent Systems Marc Stawiski, Patrick Meier, Rolf Dornberger, Thomas Hanne
2023	2023 IEEE 7th International Conference on Information Technology, Information Systems and Electrical Engineering (ICITISEE) Alyssa Imani, Yulia Stefani, Cindy Natasya, Muhammad Amien Ibrahim
2023	QSAR Classification of Beta-Secretase 1 Inhibitor Activity in Alzheimer's Disease Using Ensemble Machine Learning Algorithms Heca Journal of Applied Sciences Teuku Rizky Noviandy, Aga Maulana, Talha Bin Emran, Ghazi Mauer Idroes, Rinaldi Idroes
2022	ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors Molecular Diversity Aijaz Ahmad Malik, Suvash Chandra Ojha, Nalini Schaduangrat, Chanin Nantasenamat
2022	Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches Scientific Reports Nicolás Cabrera, Sebastián A. Cuesta, José R. Mora, José Luis Paz, Edgar A. Márquez, Patricio J. Espinoza-Montero, Yovani Marrero-Ponce, Noel Pérez, Ernesto Contreras-Torres
2022	Hybrid Approach to Identifying Druglikeness Leading Compounds against COVID-19 3CL Protease Pharmaceuticals Imra Aqeel, Muhammad Bilal, Abdul Majid, Tuba Majid
2022	Environmental toxicity risk evaluation of nitroaromatic compounds: Machine learning driven binary/multiple classification and design of safe alternatives Food and Chemical Toxicology Yuxing Hao, Tengjiao Fan, Guohui Sun, Feifan Li, Na Zhang, Lijiao Zhao, Rugang Zhong
2022	Estimating spatio-temporal variability of aerosol pollution in Yunnan Province, China Atmospheric Pollution Research Fangrong Zhou, Jingru Yang, Gang Wen, Yi Ma, Hao Pan, Hao Geng, Jun Cao, Meng Zhao, Chao Xu
2022	In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure Journal of Molecular Modeling Letícia A. Nascimento, Érica C. M. Nascimento, João B. L. Martins
2022	Anticholinesterase Inhibition, Drug-Likeness Assessment, and Molecular Docking Evaluation of Milk Protein-Derived Opioid Peptides for the Control of Alzheimer’s Disease Dairy Dawei Ji, Jingying Ma, Junyi Dai, Min Xu, Paul W. R. Harris, Margaret A. Brimble, Dominic Agyei
2021	Alkaloid Profiling and Cholinesterase Inhibitory Potential of Crinum × amabile Donn. (Amaryllidaceae) Collected in Ecuador Plants Luciana R. Tallini, Angelo Carrasco, Karen Acosta León, Diego Vinueza, Jaume Bastida, Nora H. Oleas
2021	Structural Fractal Analysis of the Active Site of Acetylcholinesterase in Complexes with Huperzine A, Galantamine, and Donepezil Molecular Informatics Veniamin Y. Grigorev, Alexander N. Rasdolsky, Ludmila D. Grigoreva, Oleg V. Tinkov
2021	Evaluation of Amaryllidaceae alkaloids as inhibitors of human acetylcholinesterase by QSAR analysis and molecular docking Journal of Molecular Structure Andrés Felipe Flor López, Oscar Marino Mosquera Martínez, Héctor F. Cortés Hernández
2021	Biocatalytic modifications of ethynodiol diacetate by fungi, anti-proliferative activity, and acetylcholineterase inhibitory of its transformed products Steroids Sharifah Nurfazilah Wan Yusop, Syahrul Imran, Mohd Ilham Adenan, Kamran Ashraf, Sadia Sultan
2021	Synthesis of some novel coumarin isoxazol sulfonamide hybrid compounds, 3D-QSAR studies, and antibacterial evaluation Scientific Reports Sheida Nasr Esfahani, Mohammad Sadegh Damavandi, Parisa Sadeghi, Zahrasadat Nazifi, Azhar Salari-Jazi, Ahmad Reza Massah
2021	2021 5th International Conference on Electrical Information and Communication Technology (EICT) Mohammad Badhruddouza Khan, Rahat Shahrior, Ramisa Tasnia Asha, Pranto Soumik Saha
2021	The Role of Organic Small Molecules in Pain Management Molecules Sebastián A. Cuesta, Lorena Meneses
2021	Estimation of hourly PM1 concentration in China and its application in population exposure analysis Environmental Pollution Li Huang, Feiyue Mao, Lin Zang, Yunquan Zhang, Yi Zhang, Taixin Zhang
2020	Chemometric Modeling of Structurally Diverse Carbamates for the Inhibition of Acetylcholinesterase (AChE) Enzyme in Alzheimer's Disease International Journal of Quantitative Structure-Property Relationships Vinay Kumar, Achintya Saha
2020	Computational Studies on Acetylcholinesterase Inhibitors: From Biochemistry to Chemistry Mini-Reviews in Medicinal Chemistry Kiran Bagri, Ashwani Kumar, Manisha, Parvin Kumar
2019	Multidisciplinary approaches for targeting the secretase protein family as a therapeutic route for Alzheimer's disease Medicinal Research Reviews Nalini Schaduangrat, Veda Prachayasittikul, Saowapak Choomwattana, Prapimpun Wongchitrat, Kamonrat Phopin, Wilasinee Suwanjang, Aijaz Ahmad Malik, Bruno Vincent, Chanin Nantasenamat
2019	One-pot four-component synthesis of thiazolidin-2-imines using CuI/ZnII dual catalysis: A new class of acetylcholinesterase inhibitors Bioorganic Chemistry Syeda Aaliya Shehzadi, Imtiaz Khan, Aamer Saeed, Fayaz Ali Larik, Pervaiz Ali Channar, Mubashir Hassan, Hussain Raza, Qamar Abbas, Sung-Yum Seo
2019	HIVCoR: A sequence-based tool for predicting HIV-1 CRF01_AE coreceptor usage Computational Biology and Chemistry Sayamon Hongjaisee, Chanin Nantasenamat, Tanawan Samleerat Carraway, Watshara Shoombuatong
2019	TargetAntiAngio: A Sequence-Based Tool for the Prediction and Analysis of Anti-Angiogenic Peptides International Journal of Molecular Sciences Vishuda Laengsri, Chanin Nantasenamat, Nalini Schaduangrat, Pornlada Nuchnoi, Virapong Prachayasittikul, Watshara Shoombuatong
2019	Drug-1,3,4-Thiadiazole Conjugates as Novel Mixed-Type Inhibitors of Acetylcholinesterase: Synthesis, Molecular Docking, Pharmacokinetics, and ADMET Evaluation Molecules Rabail Ujan, Aamer Saeed, Pervaiz Ali Channar, Fayaz Ali Larik, Qamar Abbas, Mohamed F. Alajmi, Hesham R. El-Seedi, Mahboob Ali Rind, Mubashir Hassan, Hussain Raza, Sung-Yum Seo
2019	The exploration of novel Alzheimer’s therapeutic agents from the pool of FDA approved medicines using drug repositioning, enzyme inhibition and kinetic mechanism approaches Biomedicine & Pharmacotherapy Mubashir Hassan, Hussain Raza, Muhammad Athar Abbasi, Ahmed A. Moustafa, Sung-Yum Seo
2019	Studies on the interaction mechanisms of Garcinia kolaviron constituents with selected diabetes and neurodegenerative disease targets Journal of Proteins and Proteomics Tomisin Happy Ogunwa, Rotimi Yemi Fasimoye, Tolulope Tosin Adeyelu
2019	Prediction on the mutagenicity of nitroaromatic compounds using quantum chemistry descriptors based QSAR and machine learning derived classification methods Ecotoxicology and Environmental Safety Yuxing Hao, Guohui Sun, Tengjiao Fan, Xiaodong Sun, Yongdong Liu, Na Zhang, Lijiao Zhao, Rugang Zhong, Yongzhen Peng
2019	ACPred: A Computational Tool for the Prediction and Analysis of Anticancer Peptides Molecules Nalini Schaduangrat, Chanin Nantasenamat, Virapong Prachayasittikul, Watshara Shoombuatong
2019	Encyclopedia of Bioinformatics and Computational Biology Swathik Clarancia Peter, Jaspreet Kaur Dhanjal, Vidhi Malik, Navaneethan Radhakrishnan, Mannu Jayakanthan, Durai Sundar
2019	Construction of Quantitative Structure Activity Relationship (QSAR) Models to Predict Potency of Structurally Diversed Janus Kinase 2 Inhibitors Molecules Saw Simeon, Nathjanan Jongkon
2018	In Silico Prediction of O6-Methylguanine-DNA Methyltransferase Inhibitory Potency of Base Analogs with QSAR and Machine Learning Methods Molecules Guohui Sun, Tengjiao Fan, Xiaodong Sun, Yuxing Hao, Xin Cui, Lijiao Zhao, Ting Ren, Yue Zhou, Rugang Zhong, Yongzhen Peng
2018	Exploration of synthetic multifunctional amides as new therapeutic agents for Alzheimer's disease through enzyme inhibition, chemoinformatic properties, molecular docking and dynamic simulation insights Journal of Theoretical Biology Mubashir Hassan, Muhammad Athar Abbasi, Aziz-ur-Rehman, Sabahat Zahra Siddiqui, Ghulam Hussain, Syed Adnan Ali Shah, Muhammad Shahid, Sung-Yum Seo
2018	2-Furoic piperazide derivatives as promising drug candidates of type 2 diabetes and Alzheimer’s diseases: In vitro and in silico studies Computational Biology and Chemistry Muhammad Athar Abbasi, Mubashir Hassan, Aziz ur-Rehman, Sabahat Zahra Siddiqui, Ghulam Hussain, Syed Adnan Ali Shah, Muhammad Ashraf, Muhammad Shahid, Sung Yum Seo
2018	Prediction of therapeutic potency of tacrine derivatives as BuChE inhibitors from quantitative structure–activity relationship modelling SAR and QSAR in Environmental Research S. Bitam, M. Hamadache, S. Hanini
2018	PAAP: A Web Server for Predicting Antihypertensive Activity of Peptides Future Medicinal Chemistry Thet Su Win, Nalini Schaduangrat, Virapong Prachayasittikul, Chanin Nantasenamat, Watshara Shoombuatong
2018	Synthesis, enzyme inhibitory kinetics mechanism and computational study ofN-(4-methoxyphenethyl)-N-(substituted)-4-methylbenzenesulfonamides as novel therapeutic agents for Alzheimer’s disease PeerJ Muhammad Athar Abbasi, Mubashir Hassan, Aziz-ur-Rehman, Sabahat Zahra Siddiqui, Syed Adnan Ali Shah, Hussain Raza, Sung Yum Seo
2018	How to judge whether QSAR/read-across predictions can be trusted: a novel approach for establishing a model's applicability domain Environmental Science: Nano A. Gajewicz
2017	QSAR model for prediction of the therapeutic potency of N-benzylpiperidine derivatives as AChE inhibitors SAR and QSAR in Environmental Research S. Bitam, M. Hamadache, S. Hanini
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