Structure-activity correlation study of HIV-1 inhibitors: Electronic and molecular parameters. - Supa Hannongbua; Luckhana Lawtrakul; Jumras Limtrakul (J. Comput. Aided Mol. Des., 1996)

Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors. - Supa Hannongbua; Pornpan Pungpo; Jumras Limtrakul; Peter Wolschann (J. Comput. Aided Mol. Des., 1999)

Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations. - Supa Hannongbua; Sirikanok Prasithichokekul; Pornpan Pungpo (J. Comput. Aided Mol. Des., 2001)

3D-Quantitative Structure-Activity Relationships of HEPT Derivatives as HIV-1 Reverse Transcriptase Inhibitors, Based on Ab Initio Calculations. - Supa Hannongbua; Kanda Nivesanond; Luckhana Lawtrakul; Pornpan Pungpo; Peter Wolschann (J. Chem. Inf. Comput. Sci., 2001)

Investigation on an Orientation and Interaction Energy of the Water Molecule in the HIV-1 Reverse Transcriptase Active Site by Quantum Chemical Calculations. - Mayuso Kuno; Rungtiva Palangsuntikul; Supa Hannongbua (J. Chem. Inf. Comput. Sci., 2003)

Structural Flexibility of Non-Nucleoside HIV-1 Reverse Transcriptase Inhibitor: 9-Cl TIBO as Explained by Potential Energy Surface and 13C and 1H NMR Calculations, Based on ab initio and Density Functional Study. - Suwipa Saen-oon; Supa Hannongbua; Peter Wolschann (J. Chem. Inf. Comput. Sci., 2003)

Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation. - Rungtiwa Chidthong; Supa Hannongbua; Adélia J. A. Aquino; Peter Wolschann; Hans Lischka (J. Comput. Chem., 2007)

Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases. - Phornphimon Maitarad; Sumalee Kamchonwongpaisan; Jarunee Vanichtanankul; Tirayut Vilaivan; Yongyuth Yuthavong; Supa Hannongbua (J. Comput. Aided Mol. Des., 2009)

3D Pharmacophore Mapping Using 4D QSAR Analysis for the Cytotoxicity of Lamellarins Against Human Hormone-Dependent T47D Breast Cancer Cells. - Poonsiri Thipnate; Jianzhong Liu; Supa Hannongbua; Anton J. Hopfinger (J. Chem. Inf. Model., 2009)

Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene-phenylene), based on TD-DFT investigation. - Rungtiwa Chidthong; Supa Hannongbua (J. Comput. Chem., 2010)

Investigation of excited-state properties of fluorene-thiophene oligomers by the SAC-CI theoretical approach. - Potjaman Poolmee; Supa Hannongbua (J. Comput. Chem., 2010)

Rapid activity prediction of HIV-1 integrase inhibitors: harnessing docking energetic components for empirical scoring by chemometric and artificial neural network approaches. - Patcharapong Thangsunan; Sila Kittiwachana; Puttinan Meepowpan; Nawee Kungwan; Panchika Prangkio; Supa Hannongbua; Nuttee Suree (J. Comput. Aided Mol. Des., 2016)

Shift/collapse on neighbor list (SC-NBL): Fast evaluation of dynamic many-body potentials in molecular dynamics simulations. - Manaschai Kunaseth; Supa Hannongbua; Aiichiro Nakano (Comput. Phys. Commun., 2019)

Simulations of Shikimate Dehydrogenase from Mycobacterium tuberculosis in Complex with 3-Dehydroshikimate and NADPH Suggest Strategies for MtbSDH Inhibition. - Auradee Punkvang; Pharit Kamsri; Adrian J. Mulholland; James Spencer; Supa Hannongbua; Pornpan Pungpo (J. Chem. Inf. Model., 2019)

Discovery of New and Potent InhA Inhibitors as Antituberculosis Agents: Structure-Based Virtual Screening Validated by Biological Assays and X-ray Crystallography. - Pharit Kamsri; Chayanin Hanwarinroj; Naruedon Phusi; Thimpika Pornprom; Kampanart Chayajarus; Auradee Punkvang; Nitima Suttipanta; Potjanee Srimanote; Khomson Suttisintong; Chomphunuch Songsiriritthigul; Patchreenart Saparpakorn; Supa Hannongbua; et al. (J. Chem. Inf. Model., 2020)

Identification of Potent DNA Gyrase Inhibitors Active against Mycobacterium tuberculosis. - Bongkochawan Pakamwong; Paptawan Thongdee; Bundit Kamsri; Naruedon Phusi; Pharit Kamsri; Auradee Punkvang; Sombat Ketrat; Patchreenart Saparpakorn; Supa Hannongbua; Kanchiyaphat Ariyachaokun; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2022)

Virtual Screening Identifies Novel and Potent Inhibitors of Mycobacterium tuberculosis PknB with Antibacterial Activity. - Paptawan Thongdee; Chayanin Hanwarinroj; Bongkochawan Pakamwong; Pharit Kamsri; Auradee Punkvang; Jiraporn Leanpolchareanchai; Sombat Ketrat; Patchreenart Saparpakorn; Supa Hannongbua; Kanchiyaphat Ariyachaokun; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2022)

Bioisosteric Design Identifies Inhibitors of Mycobacterium tuberculosis DNA Gyrase ATPase Activity. - Bundit Kamsri; Bongkochawan Pakamwong; Paptawan Thongdee; Naruedon Phusi; Pharit Kamsri; Auradee Punkvang; Sombat Ketrat; Patchreenart Saparpakorn; Supa Hannongbua; Jidapa Sangswan; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2023)

Ligand-Based Virtual Screening for Discovery of Indole Derivatives as Potent DNA Gyrase ATPase Inhibitors Active against Mycobacterium tuberculosis and Hit Validation by Biological Assays. - Bongkochawan Pakamwong; Paptawan Thongdee; Bundit Kamsri; Naruedon Phusi; Somjintana Taveepanich; Kampanart Chayajarus; Pharit Kamsri; Auradee Punkvang; Supa Hannongbua; Jidapa Sangswan; Khomson Suttisintong; Sanya Sureram; et al. (J. Chem. Inf. Model., 2024)