Hot spot profiles of SARS-CoV-2 and human ACE2 receptor protein protein interaction obtained by density functional tight binding fragment molecular orbital method
Lim, Hocheol, Baek, Ayoung, Kim, Jongwan, Kim, Min Sung, Liu, Jiaxin, Nam, Ky-Youb, Yoon, JeongHyeok, No, Kyoung Tai
Published in Scientific reports (08.10.2020)
Published in Scientific reports (08.10.2020)
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Development of Natural Compound Molecular Fingerprint (NC-MFP) with the Dictionary of Natural Products (DNP) for natural product-based drug development
Seo, Myungwon, Shin, Hyun Kil, Myung, Yoochan, Hwang, Sungbo, No, Kyoung Tai
Published in Journal of cheminformatics (22.01.2020)
Published in Journal of cheminformatics (22.01.2020)
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Application of the fragment molecular orbital method to discover novel natural products for prion disease
Choi, Jiwon, Kim, Hyo-Jin, Jin, Xuemei, Lim, Hocheol, Kim, Songmi, Roh, In-Soon, Kang, Hae-Eun, No, Kyoung Tai, Sohn, Hyun-Joo
Published in Scientific reports (30.08.2018)
Published in Scientific reports (30.08.2018)
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PreMetabo: An in silico phase I and II drug metabolism prediction platform
Hwang, Sungbo, Shin, Hyun Kil, Shin, Seong Eun, Seo, Myungwon, Jeon, Hyeon-Nae, Yim, Da-Eun, Kim, Dong-Hyun, No, Kyoung Tai
Published in Drug metabolism and pharmacokinetics (01.08.2020)
Published in Drug metabolism and pharmacokinetics (01.08.2020)
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Synthesis of C-4-modified zanamivir analogs as neuraminidase inhibitors and their anti-AIV activities
Ye, Deju, Shin, Woo-Jin, Li, Ning, Tang, Wei, Feng, Enguang, Li, Jian, He, Pei-Lan, Zuo, Jian-Ping, Kim, Hanjo, Nam, Ky-Youb, Zhu, Weiliang, Seong, Baik-Lin, Tai No, Kyoung, Jiang, Hualiang, Liu, Hong
Published in European journal of medicinal chemistry (01.08.2012)
Published in European journal of medicinal chemistry (01.08.2012)
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Hypnotic effects and GABAergic mechanism of licorice (Glycyrrhiza glabra) ethanol extract and its major flavonoid constituent glabrol
Cho, Suengmok, Park, Ji-Hae, Pae, Ae Nim, Han, Daeseok, Kim, Dongsoo, Cho, Nam-Chul, No, Kyoung Tai, Yang, Hyejin, Yoon, Minseok, Lee, Changho, Shimizu, Makoto, Baek, Nam-In
Published in Bioorganic & medicinal chemistry (01.06.2012)
Published in Bioorganic & medicinal chemistry (01.06.2012)
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De novo molecular design with deep molecular generative models for PPI inhibitors
Wang, Jianmin, Chu, Yanyi, Mao, Jiashun, Jeon, Hyeon-Nae, Jin, Haiyan, Zeb, Amir, Jang, Yuil, Cho, Kwang-Hwi, Song, Tao, No, Kyoung Tai
Published in Briefings in bioinformatics (18.07.2022)
Published in Briefings in bioinformatics (18.07.2022)
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Identification of Natural Products as Novel PI3Kβ Inhibitors Through Pharmacophore-based Virtual Screening
Jin, Xuemei, Kwon, Woosun, Kim, Tae Soo, Heo, Jung-Nyoung, Chung, Hyun Cheol, Choi, Jiwon, No, Kyoung Tai
Published in Bulletin of the Korean Chemical Society (2018)
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Published in Bulletin of the Korean Chemical Society (2018)
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Leveraging the Fragment Molecular Orbital Method to Explore the PLK1 Kinase Binding Site and Polo-Box Domain for Potent Small-Molecule Drug Design
Jin, Haiyan, Kim, Jongwan, Lee, Onju, Kim, Hyein, No, Kyoung Tai
Published in International journal of molecular sciences (01.11.2023)
Published in International journal of molecular sciences (01.11.2023)
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Leveraging the Fragment Molecular Orbital and MM-GBSA Methods in Virtual Screening for the Discovery of Novel Non-Covalent Inhibitors Targeting the TEAD Lipid Binding Pocket
Kim, Jongwan, Jin, Haiyan, Kim, Jinhyuk, Cho, Seon Yeon, Moon, Sungho, Wang, Jianmin, Mao, Jiashun, No, Kyoung Tai
Published in International journal of molecular sciences (14.05.2024)
Published in International journal of molecular sciences (14.05.2024)
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Comprehensive strategies of machine-learning-based quantitative structure-activity relationship models
Mao, Jiashun, Akhtar, Javed, Zhang, Xiao, Sun, Liang, Guan, Shenghui, Li, Xinyu, Chen, Guangming, Liu, Jiaxin, Jeon, Hyeon-Nae, Kim, Min Sung, No, Kyoung Tai, Wang, Guanyu
Published in iScience (24.09.2021)
Published in iScience (24.09.2021)
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Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing
Lim, Hocheol, Kang, Doo Hyung, Kim, Jeonghoon, Pellow-Jarman, Aidan, McFarthing, Shane, Pellow-Jarman, Rowan, Jeon, Hyeon-Nae, Oh, Byungdu, Rhee, June-Koo Kevin, No, Kyoung Tai
Published in Scientific reports (29.01.2024)
Published in Scientific reports (29.01.2024)
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