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Journal of Biomolecular Structure and Dynamics Volume 40, 2022 - Issue 17
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Research Articles

Multiple machine learning, molecular docking, and ADMET screening approach for identification of selective inhibitors of CYP1B1

Baddipadige RajuMolecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, IndiaView further author information
,
Himanshu VermaMolecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, IndiaView further author information
,
Gera NarendraMolecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, IndiaView further author information
,
Bharti SapraMolecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, IndiaView further author information
&
Om SilakariMolecular Modeling Lab (MML), Department of Pharmaceutical Sciences and Drug Research, Punjabi University, Patiala, Punjab, IndiaCorrespondence[email protected]
View further author information
Pages 7975-7990 | Received 04 Dec 2020, Accepted 15 Mar 2021, Published online: 26 Mar 2021

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Priya Petchimuthu, Chandu Ala, Selvaraj Kunjiappan, Parasuraman Pavadai, Murugesan Sankaranarayanan, Sureshbabu Ram Kumar Pandian & Krishnan Sundar. (2023) Pharmacoinformatics-based identification of phytochemicals from Solanum torvum Swartz. fruits as potential inhibitors for MAPK14 protein. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-17.
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Articles from other publishers (9)

Thi Tuyet Van Tran, Hilal Tayara & Kil To Chong. (2023) Artificial Intelligence in Drug Metabolism and Excretion Prediction: Recent Advances, Challenges, and Future Perspectives. Pharmaceutics 15:4, pages 1260.
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Himani Sharma, Baddipadige Raju, Gera Narendra, Manoj Kumar, Himanshu Verma, Bhavna Sharma, Gurleen Kaur Tung, Subheet Kumar Jain, Natércia F. Brás & Om Silakari. (2023) In silico guided designing of optimized benzochalcones derivatives as potent CYP1B1 inhibitors: An integrated in vitro and ONIOM study. Journal of Molecular Graphics and Modelling 119, pages 108390.
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Priyanka Ramesh, Ramanathan Karuppasamy & Shanthi Veerappapillai. (2022) Machine learning driven drug repurposing strategy for identification of potential RET inhibitors against non-small cell lung cancer. Medical Oncology 40:1.
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Baddipadige Raju, Bharti Sapra & Om Silakari. (2022) 3D-QSAR assisted identification of selective CYP1B1 inhibitors: an effective bioisosteric replacement/molecular docking/electrostatic complementarity analysis. Molecular Diversity.
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Ruoqi Yang, Guiping Zhao, Lili Zhang, Yu Xia, Huijuan Yu, Bin Yan & Bin Cheng. (2022) Identification of potential extracellular signal-regulated protein kinase 2 inhibitors based on multiple virtual screening strategies. Frontiers in Pharmacology 13.
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Jiaju Wu, Linggang Kong, Ming Yi, Qiuxian Chen, Zheng Cheng, Hongfu Zuo & Yonghui Yang. (2022) Prediction and Screening Model for Products Based on Fusion Regression and XGBoost Classification. Computational Intelligence and Neuroscience 2022, pages 1-14.
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Marina Gorostiola González, Antonius P.A. Janssen, Adriaan P. IJzerman, Laura H. Heitman & Gerard J.P. van Westen. (2022) Oncological drug discovery: AI meets structure-based computational research. Drug Discovery Today 27:6, pages 1661-1670.
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Rajeev K. Singla, Pooja Sharma, Ankit Kumar Dubey, Rohit Gundamaraju, Dinesh Kumar, Suresh Kumar, Reecha Madaan, Richa Shri, Christos Tsagkaris, Salvatore Parisi, Shikha Joon, Shailja Singla, Mohammad Amjad Kamal & Bairong Shen. (2021) Natural Product-Based Studies for the Management of Castration-Resistant Prostate Cancer: Computational to Clinical Studies. Frontiers in Pharmacology 12.
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Kanupriya Mahajan, Himanshu Verma, Shalki Choudhary, Baddipadige Raju & Om Silakari. (2021) Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach. Molecular Diversity 25:3, pages 1617-1641.
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