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Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease.
J Comput Aided Mol Des. 2023 Aug;37(8):339-355. doi: 10.1007/s10822-023-00509-1. Epub 2023 Jun 14.
J Comput Aided Mol Des. 2023.
PMID: 37314632
Profiling rhythmicity of bile salt hydrolase activity in the gut lumen with a rapid fluorescence assay.
Kombala CJ, Agrawal N, Sveistyte A, Karatsoreos IN, Van Dongen HPA, Brandvold KR.
Kombala CJ, et al.
Org Biomol Chem. 2023 May 17;21(19):4028-4038. doi: 10.1039/d2ob02257e.
Org Biomol Chem. 2023.
PMID: 36810586
Free PMC article.
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AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2.
Joshi RP, Schultz KJ, Wilson JW, Kruel A, Varikoti RA, Kombala CJ, Kneller DW, Galanie S, Phillips G, Zhang Q, Coates L, Parvathareddy J, Surendranathan S, Kong Y, Clyde A, Ramanathan A, Jonsson CB, Brandvold KR, Zhou M, Head MS, Kovalevsky A, Kumar N.
Joshi RP, et al. Among authors: kombala cj.
J Chem Inf Model. 2023 Mar 13;63(5):1438-1453. doi: 10.1021/acs.jcim.2c01377. Epub 2023 Feb 21.
J Chem Inf Model. 2023.
PMID: 36808989
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Development of a Nanoscale Chemical Exchange Saturation Transfer Magnetic Resonance Imaging Contrast Agent That Measures pH.
Kombala CJ, Kotrotsou A, Schuler FW, de la Cerda J, Ma JC, Zhang S, Pagel MD.
Kombala CJ, et al.
ACS Nano. 2021 Dec 28;15(12):20678-20688. doi: 10.1021/acsnano.1c10107. Epub 2021 Dec 6.
ACS Nano. 2021.
PMID: 34870957
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Simultaneous Evaluations of pH and Enzyme Activity with a CEST MRI Contrast Agent.
Kombala CJ, Lokugama SD, Kotrotsou A, Li T, Pollard AC, Pagel MD.
Kombala CJ, et al.
ACS Sens. 2021 Dec 24;6(12):4535-4544. doi: 10.1021/acssensors.1c02408. Epub 2021 Dec 2.
ACS Sens. 2021.
PMID: 34856102
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