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Journal of Biomolecular Structure and Dynamics Volume 38, 2020 - Issue 11
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Research Articles

Identification of potential histone deacetylase1 (HDAC1) inhibitors using multistep virtual screening approach including SVM model, pharmacophore modeling, molecular docking and biological evaluation

Shagun KrishnaMolecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India; View further author information
,
Amar Deep LakraEndocrinology Division, CSIR-Central Drug Research Institute, Lucknow, IndiaView further author information
,
Nidhi ShuklaEndocrinology Division, CSIR-Central Drug Research Institute, Lucknow, IndiaView further author information
,
Saman KhanMolecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India; View further author information
,
Durga Prasad MishraEndocrinology Division, CSIR-Central Drug Research Institute, Lucknow, IndiaView further author information
,
Shakil AhmedMolecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India; View further author information
&
Mohammad Imran SiddiqiMolecular & Structural Biology Division, CSIR-Central Drug Research Institute, Lucknow, India; Correspondence[email protected]
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Pages 3280-3295 | Received 08 Jan 2019, Accepted 06 Aug 2019, Published online: 09 Sep 2019

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Shahid Parwez, Lalita Panigrahi, Shakil Ahmed & Mohammad Imran Siddiqi. (2023) Machine learning-based predictive modeling, virtual screening and biological evaluation studies for identification of potential inhibitors of MMP-13. Journal of Biomolecular Structure and Dynamics 41:15, pages 7190-7203.
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R. Kundu, S. Banerjee, S.K. Baidya, N. Adhikari & T. Jha. (2022) A quantitative structural analysis of AR-42 derivatives as HDAC1 inhibitors for the identification of promising structural contributors. SAR and QSAR in Environmental Research 33:11, pages 861-883.
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Guoyi Yan, Dongxiao Li, Xinxin Zhong, Ge Liu, Xueqin Wang, Yuanxiang Lu, Fangyuan Qin, Yuqi Guo, Shaofeng Duan & Deyu Li. (2021) Identification of HDAC6 selective inhibitors: pharmacophore based virtual screening, molecular docking and molecular dynamics simulation. Journal of Biomolecular Structure and Dynamics 39:6, pages 1928-1939.
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Sudha Bhagwati & Mohammad Imran Siddiqi. (2020) Identification of potential soluble epoxide hydrolase (sEH) inhibitors by ligand-based pharmacophore model and biological evaluation. Journal of Biomolecular Structure and Dynamics 38:16, pages 4956-4966.
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Shruti Singh, Rajesh Kumar, Shuvasree Payra & Sunil K Singh. (2023) Artificial Intelligence and Machine Learning in Pharmacological Research: Bridging the Gap Between Data and Drug Discovery. Cureus.
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Jose Isagani B. Janairo. 2023. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development. Cheminformatics, QSAR and Machine Learning Applications for Novel Drug Development 161 179 .
Tanuj Sharma, Venu Venkatarame Gowda Saralamma, Duk Chul Lee, Mohammad Azhar Imran, Jaehyuk Choi, Mohammad Hassan Baig & Jae-June Dong. (2022) Combining structure-based pharmacophore modeling and machine learning for the identification of novel BTK inhibitors. International Journal of Biological Macromolecules 222, pages 239-250.
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Xin Fan, Huimin Guo, Cong Teng, Biao Zhang, Christophe Blecker & Guixing Ren. (2022) Anti-Colon Cancer Activity of Novel Peptides Isolated from In Vitro Digestion of Quinoa Protein in Caco-2 Cells. Foods 11:2, pages 194.
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Hajar Sirous, Giuseppe Campiani, Vincenzo Calderone & Simone Brogi. (2021) Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand- and structure-based virtual screening. Computers in Biology and Medicine 137, pages 104808.
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Anton Frühauf & Franz-Josef Meyer-Almes. (2021) Non-Hydroxamate Zinc-Binding Groups as Warheads for Histone Deacetylases. Molecules 26:17, pages 5151.
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Kushagra Kashyap & Mohammad Imran Siddiqi. (2021) Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents. Molecular Diversity 25:3, pages 1517-1539.
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Jitendra Kuldeep, Sandeep K. Sharma, Tanuj Sharma, Bhupendra N. Singh & Mohammad Imran Siddiqi. (2020) Targeting Mycobacterium Tuberculosis Enoyl‐Acyl Carrier Protein Reductase Using Computational Tools for Identification of Potential Inhibitor and their Biological Activity. Molecular Informatics 40:5.
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Xiaocong Lai, Hua Li & Ying Pan. (2021) A combined model based on feature selection and support vector machine for PM2.5 prediction. Journal of Intelligent & Fuzzy Systems 40:5, pages 10099-10113.
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