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Maninder Singh, Jyotika Rajawat, Jitendra Kuldeep, Nidhi Shukla, Durga Prasad Mishra & Mohammad Imran Siddiqi. (2022) Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor. Journal of Biomolecular Structure and Dynamics 40:18, pages 8494-8507.
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Subhomoi Borkotoky & Manidipa Banerjee. (2021) A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem). Journal of Biomolecular Structure and Dynamics 39:11, pages 4111-4121.
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Kader Sahin & Serdar Durdagi. (2021) Identifying new piperazine-based PARP1 inhibitors using text mining and integrated molecular modeling approaches. Journal of Biomolecular Structure and Dynamics 39:2, pages 681-690.
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Olivia Slater & Maria Kontoyianni. (2019) The compromise of virtual screening and its impact on drug discovery. Expert Opinion on Drug Discovery 14:7, pages 619-637.
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Mehreen Zaka, Bilal Haider Abbasi & Serdar Durdagi. (2019) Novel tumor necrosis factor-α (TNF-α) inhibitors from small molecule library screening for their therapeutic activity profiles against rheumatoid arthritis using target-driven approaches and binary QSAR models. Journal of Biomolecular Structure and Dynamics 37:9, pages 2464-2476.
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Articles from other publishers (11)
Subhomoi Borkotoky, Archisha Prakash, Gyan Prakash Modi & Vikash Kumar Dubey. (2024) Computational Repurposing of Potential Dimerization Inhibitors against SARS-CoV-2 Main Protease. Letters in Drug Design & Discovery 21:4, pages 799-808.
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Anbuselvam Mohan, Sneha Krishnamoorthy, Rajalakshmi Sabanayagam, Gregory Schwenk, Eric Feng, Hai-Feng Ji & Sridhar Muthusami. (2023) Pharmacophore based virtual screening for identification of effective inhibitors to combat HPV 16 E6 driven cervical cancer. European Journal of Pharmacology 957, pages 175961.
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Shailima Rampogu, Mohammed Rafi Shaik, Merajuddin Khan, Mujeeb Khan, Tae Hwan Oh & Baji Shaik. (2023) CBPDdb: a curated database of compounds derived from Coumarin–Benzothiazole–Pyrazole. Database 2023.
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Bhakti Umesh Hirlekar, Anila Nuthi, Krishan Dev Singh, Upadhyayula Suryanarayana Murty & Vaibhav A. Dixit. (2023) An overview of compound properties, multiparameter optimization, and computational drug design methods for PARP-1 inhibitor drugs. European Journal of Medicinal Chemistry 252, pages 115300.
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Ling Yu, Zhi-wei Yan, You-de Wang, Hao Miao, Jing-yi Zhao, Chong Pang & Shuai Li. (2022) Recent advances in structural types and medicinal chemistry of PARP-1 inhibitors. Medicinal Chemistry Research 31:8, pages 1265-1276.
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Iqbal Azad, Jawahar L. Jat, Ajay K. Yadav, Sudipta Saha & Yusuf Akhter. (2022) Evaluation of anticancer activity of N H/N-Me Aziridine derivatives as a potential poly (ADP-ribose) polymerase 1 inhibitor. Journal of Molecular Structure 1258, pages 132689.
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Anbuselvam Mohan, Nicole Rendine, Mohammed Kassim Sudheer Mohammed, Anbuselvam Jeeva, Hai-Feng Ji & Venkateswara Rao Talluri. (2021) Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro. Molecular Diversity 26:3, pages 1645-1661.
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Shuai Li, Xin-yang Li, Ting-jian Zhang, Ju Zhu, Kai-li Liu, De-pu Wang & Fan-hao Meng. (2021) Novel 4,5-dihydrospiro[benzo[c]azepine-1,1′-cyclohexan]-3(2H)-one derivatives as PARP-1 inhibitors: Design, synthesis and biological evaluation. Bioorganic Chemistry 111, pages 104840.
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Jingyu Zhu, Ke Ke, Lei Xu & Jian Jin. (2019) Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation. Journal of Molecular Modeling 25:8.
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Jingyu Zhu, Kan Li, Lei Xu & Jian Jin. (2019) Insight into the selective mechanism of phosphoinositide 3‐kinase γ with benzothiazole and thiazolopiperidine γ‐specific inhibitors by in silico approaches. Chemical Biology & Drug Design 93:5, pages 818-831.
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Pamlea N. Brady, Anupam Goel & Margaret A. Johnson. (2019) Poly(ADP-Ribose) Polymerases in Host-Pathogen Interactions, Inflammation, and Immunity. Microbiology and Molecular Biology Reviews 83:1.
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