Chungnam National University. Graduate School of New Drug Discovery and Development.

교수진 소개

HOME교수 및 연구활동교수진 소개


교수실신약전문대학원 419호 (042-821-8626)
실험실화학정보설계실 428호 (042-821-7331)

학력 (Education)

학사: 1986~1990 경북대학교 화학과 
석사: 1990~1992 KAIST 화학과 물리화학
박사: 1992~1995 KAIST 화학과 전산물리화학



경력 (Professional Experience)

1995~1999: KAIST 화학과 Post Doc.
1999~2002: 분자설계연구소 전임연구원 
2002~2003: 한국과학기술정보연구원 초빙연구원 
2003~2011: 한국화학연구원 책임연구원
2011 ~ 현재충남대학교 신약전문대학원 신약개발학과 교수 

2016 ~ 현재: BK21플러스 수요지향적 융복합 신약개발 창의인재양성사업단장  



주요 연구 활동

1. Computer-aided Drug Design

- Molecular Dynamics Simulations for Macromolecules
- Structure-Based/Ligand-Based Drug Design
- Virtual Screening
- in silico ADMET prediction 

- Quantum Mechanics


2. Chemoinformatics

- Library design/analysis
- Database management


3. Physicochemical Properties Analysis

- Ioninzation

- Solubility

- Permeability

- Lipophilic efficiency



대표 논문



Assessment of CCSD(T), MP2, and DFT methods for the calculations of structures and interaction energies of the peptide backbone with water molecules. Kang NS, Kang YK. Chem. Phys. Lett., 2017, 687, 23-30

Design, synthesis, docking and biological evaluation of 4-phenyl-thiazole derivatives as autotaxin (ATX) inhibitors. Balupuri A, Lee DY, Lee MH, Chae S, Jung E, Kim Y, Ryu J, Kang NS*. Bioorg. Med. Chem. Lett. 2017, 27(17):4156-4164

The core regulatory network in human cells. Kim MS, Kim D, Kang NS*, Kim JR. Biochem. Biophys. Res. Commun. 2017, 484(2):348-353

A novel RIPK1 inhibitor that prevents retinal degeneration in a rat glaucoma model. Do YJ, Sul JW, Jang KH, Kang NS, Kim YH, Kim YG, Kim E. Exp. Cell. Res., 2017, 1;359(1):30-38

A Validated HPLC–MS/MS Method for the Quantification of Supinoxin in Rat Plasma and Its Application to Pharmacokinetic Study. Jeong1 JW, Seol YH, Hyun HC, Kim HR, Lee JH, Gong YD, Kang NS, Koo TS. Acta, Chromatographica, 2017, 29(4), 463-468


Quantitative assessment of kinase selectivity based the water-ring network in protein binding sites using molecular dynamics simulations, Jang D, Lee MH, Kang NS*​. J. Mol. Liq. 2016, 221, 316-322


The Discovery of New Human Coagulation Factor XIa (FXIa) Inhibitors by Synthesis, Biological Evaluation, and Structure-based Modeling, Lee MH, Song HY, Kim HR, Park KE, Kim JY, Park TK, Kim YJ, Kang NS*.​ BKCS, 2016, 37, 1105-1113

The discovery and the structural basis of an imidazo[4,5-b]pyridine-based p21-activated kinase 4 inhibitor. Park JK, Kim S, Han YJ, Kim SH, Kang NS, Lee H, Park S. Bioorg. Med. Chem. Lett. 2016, 26(11):2580-3

Suppression of Adipocyte Differentiation by Foenumoside B from Lysimachia foenum-graecum Is Mediated by PPARγ Antagonism. Kwak HJ, Choi HE, Jang J, Park SK, Cho BH, Kim SK, Lee S, Kang NS, Cheon HG. PLoS One. 2016, 11(5):e0155432

Design and synthesis of fluorescent and biotin tagged probes for the study of molecular actions of FAF1 inhibitor. Yoo SE, Yu C, Jung S, Kim E, Kang NS*. Bioorg. Med. Chem. Lett. 2016, 26(4):1169-72

Systemic optimization and structural evaluation of quinoline derivatives as transthyretin amyloidogenesis inhibitors. Kim BY, Park HG, Lee SK, Park SJ, Koo TS, Kang NS, Hong KB, Choi SW*. Eur. J. Med. Chem. 2016, 123(10), 777-787

The discovery of bioisoster compound for plumbagin using the knowledge-based rational method, Jeong SH, Choi JS, Ko YW, Kang NS*, Journal of Molecular Structure, 2015, 1085 : 84-89

Discovery of Tyk2 inhibitors via the virtual site-directed fragment-based drug design. Jang WD, Kim JT, Son HY, Park SY, Cho YS, Koo TS, Lee H, Kang NS*. Bioorg. Med. Chem. Lett. 2015, 25(18):3947-52

Inhibition of STAT3 activation by KT-18618 via the disruption of the interaction between JAK3 and STAT3, Shin DS, Jung SN, Yun J, Lee CW, Han DC, Kim BT, Min YK, Kang NS, Kwon BM, Biochemical Pharmacology, 2014, 89: 62-73


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