| Classification of scaffold-hopping approaches H Sun, G Tawa, A Wallqvist Drug discovery today 17 (7-8), 310-324, 2012 | 360 | 2012 |
| Calculation of the aqueous solvation free energy of the proton GJ Tawa, IA Topol, SK Burt, RA Caldwell, AA Rashin The Journal of Chemical Physics 109 (12), 4852-4863, 1998 | 357 | 1998 |
| Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs J Kouznetsova, W Sun, C Martínez-Romero, G Tawa, P Shinn, CZ Chen, ... Emerging microbes & infections 3 (1), 1-7, 2014 | 261 | 2014 |
| Virtual screening in drug discovery J Alvarez, B Shoichet CRC press, 2005 | 191 | 2005 |
| Calculation of absolute and relative acidities of substituted imidazoles in aqueous solvent IA Topol, GJ Tawa, SK Burt, AA Rashin The Journal of Physical Chemistry A 101 (51), 10075-10081, 1997 | 187 | 1997 |
| On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model IA Topol, GJ Tawa, SK Burt, AA Rashin The Journal of Chemical Physics 111 (24), 10998-11014, 1999 | 144 | 1999 |
| Enantiomeric separation and determination of absolute stereochemistry of asymmetric molecules in drug discovery—building chiral technology toolboxes O Mcconnell, A Bach, C Balibar, N Byrne, Y Cai, G Carter, M Chlenov, ... Chirality: The Pharmacological, Biological, and Chemical Consequences of …, 2007 | 119 | 2007 |
| Structure and Reactivity in Aqueous Solution: An Overview CJ Cramer, DG Truhlar | 116 | 1994 |
| Discovery of 5-Arylsulfonamido-3- (pyrrolidin-2-ylmethyl)-1H-indole Derivatives as Potent, Selective 5-HT6 Receptor Agonists and Antagonists DC Cole, WJ Lennox, S Lombardi, JW Ellingboe, RC Bernotas, GJ Tawa, ... Journal of medicinal chemistry 48 (2), 353-356, 2005 | 114 | 2005 |
| Synergistic drug combination effectively blocks Ebola virus infection W Sun, S He, C Martínez-Romero, J Kouznetsova, G Tawa, M Xu, P Shinn, ... Antiviral research 137, 165-172, 2017 | 103 | 2017 |
| Exploring polypharmacology using a ROCS-based target fishing approach MDM AbdulHameed, S Chaudhury, N Singh, H Sun, A Wallqvist, GJ Tawa Journal of chemical information and modeling 52 (2), 492-505, 2012 | 90 | 2012 |
| Acidity of organic molecules in the gas phase and in aqueous solvent IA Topol, GJ Tawa, RA Caldwell, MA Eissenstat, SK Burt The Journal of Physical Chemistry A 104 (42), 9619-9624, 2000 | 89 | 2000 |
| Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of … GJ Tawa, SL Mielke, DG Truhlar, DW Schwenke The Journal of chemical physics 100 (8), 5751-5777, 1994 | 89 | 1994 |
| Systems level analysis and identification of pathways and networks associated with liver fibrosis MDM AbdulHameed, GJ Tawa, K Kumar, DL Ippolito, JA Lewis, ... PloS one 9 (11), e112193, 2014 | 72 | 2014 |
| Design, synthesis, and biological evaluation of quinazolin-4-one-based hydroxamic acids as dual PI3K/HDAC inhibitors A Thakur, GJ Tawa, MJ Henderson, C Danchik, S Liu, P Shah, AQ Wang, ... Journal of medicinal chemistry 63 (8), 4256-4292, 2020 | 66 | 2020 |
| Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software ML Peach, AV Zakharov, R Liu, A Pugliese, G Tawa, A Wallqvist, ... Future medicinal chemistry 4 (15), 1907-1932, 2012 | 63 | 2012 |
| Overcoming adaptive therapy resistance in AML by targeting immune response pathways K Melgar, MM Walker, LQM Jones, LC Bolanos, K Hueneman, ... Science translational medicine 11 (508), eaaw8828, 2019 | 62 | 2019 |
| Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction SL Mielke, GJ Tawa, DG Truhlar, DW Schwenke Chemical physics letters 234 (1-3), 57-63, 1995 | 61 | 1995 |
| Treatment paradigms for retinal and macular diseases using 3-D retina cultures derived from human reporter pluripotent stem cell lines R Kaewkhaw, M Swaroop, K Homma, J Nakamura, M Brooks, KD Kaya, ... Investigative ophthalmology & visual science 57 (5), ORSFl1-ORSFl11, 2016 | 59 | 2016 |
| Solvation free energy calculations using a continuum dielectric model for the solvent and gradient-corrected density functional theory for the solute GJ Tawa, RL Martin, LR Pratt, TV Russo The Journal of Physical Chemistry 100 (5), 1515-1523, 1996 | 54 | 1996 |
Anders WallqvistUnited States Army Medical Research and Development CommandVerified email at bhsai.org
