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Quantitative structure–activity relationship: promising advances in drug discovery platforms

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Jayanti Mukherjee, Ramesh Sharma, Prasenjit Dutta & Biswanath Bhunia. (2023) Artificial intelligence in healthcare: a mastery. Biotechnology and Genetic Engineering Reviews 0:0, pages 1-50.
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Lu Han, Danbo Zhao, Ya Li, Jianwei Jin, Attalla F. El-kott, Fatimah A. Al-Saeed & Ali M. Eldib. (2023) Assessment of the Anti-Breast Cancer Effects of Urolithin with Molecular Docking Studies in the In Vitro Condition: Introducing a Novel Chemotherapeutic Drug. Molecular Biotechnology.
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Zixuan Cheng, Mrinal Bhave, Siaw San Hwang, Taufiq Rahman & Xavier Wezen Chee. (2023) Identification of Potential p38γ Inhibitors via In Silico Screening, In Vitro Bioassay and Molecular Dynamics Simulation Studies. International Journal of Molecular Sciences 24:8, pages 7360.
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Md. Zeyaullah, Nida Khan, Khursheed Muzammil, Abdullah M. AlShahrani, Mohammad Suhail Khan, Md. Shane Alam, Razi Ahmad & Wajihul Hasan Khan. (2023) In-silico approaches for identification of compounds inhibiting SARS-CoV-2 3CL protease. PLOS ONE 18:4, pages e0284301.
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Vertika Gautam, Anand Gaurav, Neeraj Masand, Vannajan Sanghiran Lee & Vaishali M. Patil. (2022) Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system. Molecular Diversity 27:2, pages 959-985.
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Palak K. Parikh, Jignasa K. Savjani, Anuradha K. Gajjar & Mahesh T. Chhabria. 2023. Bioinformatics Tools for Pharmaceutical Drug Product Development. Bioinformatics Tools for Pharmaceutical Drug Product Development 147 181 .
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Konstantina Athanasopoulou, Glykeria N. Daneva, Panagiotis G. Adamopoulos & Andreas Scorilas. (2022) Artificial Intelligence: The Milestone in Modern Biomedical Research. BioMedInformatics 2:4, pages 727-744.
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Liqiang Meng, Yanhong Ou-Yang, Fuyin Lv, Jiarong Song & Jianxin Yao. (2022) Research on the Anti-tumor Activity of a Novel Aminopeptidase Inhibitor Based on 3D QSAR Model. Letters in Drug Design & Discovery 19:9, pages 811-822.
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Chaofeng Lou, Hongbin Yang, Jiye Wang, Mengting Huang, Weihua Li, Guixia Liu, Philip W. Lee & Yun Tang. (2022) IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method. Journal of Chemical Information and Modeling 62:11, pages 2788-2799.
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Samuel C. Ugbaja, Isiaka A. Lawal, Hezekiel M. Kumalo & Monsurat M. Lawal. (2022) Alzheimer's Disease and β-secretase Inhibition: An Update with a Focus on Computer-aided Inhibitor Design. Current Drug Targets 23:3, pages 266-285.
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Abialbon Paul. 2022. Introduction to Basics of Pharmacology and Toxicology. Introduction to Basics of Pharmacology and Toxicology 3 12 .
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Kejia Yan, Vivian Triana, Sunil Vasu Kalmady, Kwami Aku-Dominguez, Sharyar Memon, Alex Brown, Russell Greiner & Ratmir Derda. (2021) Learning the structure–activity relationship (SAR) of the Wittig reaction from genetically-encoded substrates. Chemical Science 12:42, pages 14301-14308.
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Haoshi Gao, Haoyue Jia, Jie Dong, Xinggang Yang, Haifeng Li & Defang Ouyang. (2021) Integrated in silico formulation design of self-emulsifying drug delivery systems. Acta Pharmaceutica Sinica B 11:11, pages 3585-3594.
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Onat Kadioglu, Mohamed Saeed, Henry Johannes Greten & Thomas Efferth. (2021) Identification of novel compounds against three targets of SARS CoV-2 coronavirus by combined virtual screening and supervised machine learning. Computers in Biology and Medicine 133, pages 104359.
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Sezen Vatansever, Avner Schlessinger, Daniel Wacker, H. Ümit Kaniskan, Jian Jin, Ming‐Ming Zhou & Bin Zhang. (2020) Artificial intelligence and machine learning‐aided drug discovery in central nervous system diseases: State‐of‐the‐arts and future directions. Medicinal Research Reviews 41:3, pages 1427-1473.
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Ali A. Alizadeh & Siavoush Dastmalchi. (2021) Designing Novel Teduglutide Analogues with Improved Binding Affinity: An In Silico Peptide Engineering Approach. Current Computer-Aided Drug Design 17:2, pages 225-234.
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Marjan Vračko, Subhash C. Basak, Dwaipayan Sen & Ashesh Nandy. (2021) Clustering of Zika Viruses Originating from Different Geographical Regions using Computational Sequence Descriptors. Current Computer-Aided Drug Design 17:2, pages 314-322.
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Flavia Fontana, Patrícia Figueiredo, João P. Martins & Hélder A. Santos. (2020) Requirements for Animal Experiments: Problems and Challenges. Small 17:15.
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Antoine Daina, Ute F. Röhrig & Vincent Zoete. 2021. Systems Medicine. Systems Medicine 386 401 .
C. Škuta, I. Cortés-Ciriano, W. Dehaen, P. Kříž, G. J. P. van Westen, I. V. Tetko, A. Bender & D. Svozil. (2020) QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping. Journal of Cheminformatics 12:1.
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Thomas Scior, Hassan H. Abdallah, Kenia Salvador-Atonal & Stefan Laufer. (2020) Dapsone is not a Pharmacodynamic Lead Compound for its Aryl Derivatives. Current Computer-Aided Drug Design 16:3, pages 327-339.
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Michael R. Jones & Bernard R. Brooks. (2020) Quantum chemical predictions of water–octanol partition coefficients applied to the SAMPL6 logP blind challenge. Journal of Computer-Aided Molecular Design 34:5, pages 485-493.
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Amit Kumar Halder & M. Natália Dias Soeiro Cordeiro. (2020) Advanced in Silico Methods for the Development of Anti- Leishmaniasis and Anti-Trypanosomiasis Agents. Current Medicinal Chemistry 27:5, pages 697-718.
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I. V. Drapak. (2020) QSAR-ANALYSIS OF POLYSUBSTITUTED FUNCTIONALIZED AMINOTHIAZOLES WITH ANTIHYPERTENSIVE ACTIVITY. International Journal of Medicine and Medical Research 5:2, pages 98-104.
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Shuaibing He, Xuelian Zhang, Shan Lu, Ting Zhu, Guibo Sun & Xiaobo Sun. (2019) A Computational Toxicology Approach to Screen the Hepatotoxic Ingredients in Traditional Chinese Medicines: Polygonum multiflorum Thunb as a Case Study. Biomolecules 9:10, pages 577.
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Jinxia Li, Linlin Chen, Liang Yan, Zhanjun Gu, Zhaofang Chen, Aiping Zhang & Feng Zhao. (2019) A Novel Drug Design Strategy: An Inspiration from Encaging Tumor by Metallofullerenol Gd@C82(OH)22. Molecules 24:13, pages 2387.
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Tao Wang, Xiao-huan Liu, Jing Guan, Shun Ge, Mian-Bin Wu, Jian-ping Lin & Li-rong Yang. (2019) Advancement of multi-target drug discoveries and promising applications in the field of Alzheimer's disease. European Journal of Medicinal Chemistry 169, pages 200-223.
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Akanksha Rajput, Archit Kumar & Manoj Kumar. (2019) Computational Identification of Inhibitors Using QSAR Approach Against Nipah Virus. Frontiers in Pharmacology 10.
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Cleber C. Melo-Filho, Rodolpho C. Braga, Eugene N. Muratov, Caio Haddad Franco, Carolina B. Moraes, Lucio H. Freitas-Junior & Carolina Horta Andrade. (2019) Discovery of new potent hits against intracellular Trypanosoma cruzi by QSAR-based virtual screening. European Journal of Medicinal Chemistry 163, pages 649-659.
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Ying Liu, Xia Zhang, Jingpu Zhang & Changqin Hu. (2019) Construction of a Quantitative Structure Activity Relationship (QSAR) Model to Predict the Absorption of Cephalosporins in Zebrafish for Toxicity Study. Frontiers in Pharmacology 10.
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Puspalata Bashyal, Prakash Parajuli, Ramesh Pandey & Jae Sohng. (2019) Microbial Biosynthesis of Antibacterial Chrysoeriol in Recombinant Escherichia coli and Bioactivity Assessment. Catalysts 9:2, pages 112.
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L. D. Grigoreva, V. Y. Grigorev & A. V. Yarkov. (2019) Outlier Detection in QSAR Modeling of the Biological Activity of Chemicals by Analyzing the Structure–Activity–Similarity Maps. Moscow University Chemistry Bulletin 74:1, pages 1-9.
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