| 2011 | Link between allosteric signal transduction and functional dynamics in a multisubunit enzyme: S-adenosylhomocysteine hydrolase | 정낙신; 최선 | Article |
| 2010 | Machine Learning and 3D-QSAR Studies of A₃ Adenosine Receptor Modulators | 이선경 | Master's Thesis |
| 2010 | Machine Learning and Docking Studies of Cytochrome P450 Ligands | 김보연 | Master's Thesis |
| 2013 | Mapping the intramolecular signal transduction of G-protein coupled receptors | 최선 | Article in Press |
| 2017 | MLACP: Machine-learning-based prediction of anticancer peptides | 최선 | Article |
| 2018 | Molecular Docking Studies of TRPV1 Antagonists and Glutaminyl Cyclase (QC) Inhibitors | 김은혜 | Master's Thesis |
| 2011 | Molecular modeling studies for the discovery of potent A₃ AR and TRPV1 modulators and in silico prediction of CYP inhibition and BBB permeability | 이진희 | Doctoral Thesis |
| 2012 | Molecular modeling studies of A2A adenosine receptor and TRPV1 modulators | 박슬기 | Master's Thesis |
| 2013 | Molecular Modeling Studies of the Novel Inhibitors of DNA Methyltransferases SGI-1027 and CBC12: Implications for the Mechanism of Inhibition of DNMTs | 최선; 유자경 | Article |
| 2014 | Molecular modeling studies to investigate structure-activity relationships of TRPV1 modulators and identify species differences of 11β-HSD1 | 손가람 | Master's Thesis |
| 2013 | Multi-scale simulation studies of S-Adenosylhomocysteine hydrolase, A₂AAR, and TRPV1 to investigate their domain motion, allostery, and ligand binding | 이윤지 | Doctoral Thesis |
| 2020 | Multiscale Molecular Modeling in G Protein-Coupled Receptor (GPCR)-Ligand Studies | 최선; Siti Raudah Mohamed Lazim | Review |
| 2012 | N-4-t-Butylbenzyl 2-(4-methylsulfonylaminophenyl) propanamide TRPV1 antagonists: Structure-activity relationships in the A-region | 최선 | Article |
| 2021 | N-terminus-independent activation of c-Src via binding to a tetraspan(in) TM4SF5 in hepatocellular carcinoma is abolished by the TM4SF5 C-terminal peptide application | 최선; 이윤지 | Article |
| 2017 | N6-Substituted 5′-N-Methylcarbamoyl-4′-selenoadenosines as Potent and Selective A3 Adenosine Receptor Agonists with Unusual Sugar Puckering and Nucleobase Orientation | 최선 | Article |
| 2009 | Non-vanillyl resiniferatoxin analogues as potent and metabolically stable transient receptor potential vanilloid 1 agonists | 최선; 이윤지 | Article |
| 2011 | Novel oxidative modifications in redox-active cysteine residues | 이공주; 최선; 신동해 | Article |
| 2023 | On the classical reaction rate and the first-time problems of Brownian motion | 최선 | Article |
| 2009 | Oxidative modifications of glyceraldehyde-3-phosphate dehydrogenase play a key role in its multiple cellular functions | 이공주; 김영미; 최선 | Article |
| 2016 | Polymodal Transient Receptor Potential Vanilloid Type 1 Nocisensor: Structure, Modulators, and Therapeutic Applications | 최선 | Review; Book Chapter |
| 2018 | Potent human glutaminyl cyclase inhibitors as potential anti-Alzheimer's agents: Structure-activity relationship study of Arg-mimetic region | 최선 | Article |
| 2014 | Promiscuous gating modifiers target the voltage sensor of Kv7.2, TRPV1, and Hv1 cation channels | 최선 | Article |
| 2017 | Pyrazole C-region analogues of 2-(3-fluoro-4-methylsulfonylaminophenyl)propanamides as potent TRPV1 antagonists | 최선 | Article |
| 2018 | Recent Advances in Structure-Based Drug Design Targeting Class A G Protein-Coupled Receptors Utilizing Crystal Structures and Computational Simulations | 최선; 이윤지 | Article |
| 2021 | Recent applications of deep learning methods on evolutionand contact-based protein structure prediction | 최선 | Review |
| 2011 | Receptor activity and conformational analysis of 5′-halogenated resiniferatoxin analogs as TRPV1 ligands | 최선 | Article |
| 2015 | Role of computer-aided drug design in modern drug discovery | 최선 | Review |
| 2012 | Selectivity Enhancement Arising from Interactions at the PI3K Unique Pocket | 최선; 이정현 | Article |
| 2006 | Stereoselective functionalization of the 1′-position of 4′-thionucleosides | 정낙신; 최선; 류재상 | Article |
| 2014 | Stereoselective Synthesis and Antiviral Activity of Selenonucleosides | 안지윤 | Master's Thesis |
