Abstract

Computational Chemical Biology (CCB) Core will provide comprehensive computational support, including chemical virtual screening, physical property prediction, target validation, hits identification, lead optimization, pharmacophore identification, and pharmacokinetic and dynamic modeling. In addition, the CCB core will provide information management infrastructure supporting the creation and management of scientific data analysis workflows, project reporting, and database management for chemicals including their structures and biological properties. These activities will be fully integrated with projects and with Cores B and D. For example, the analysis of high-throughput screening data and chemical structure-activity relationship data generated by Core B will be stored, indexed, computationally analyzed, and visualized at the CCB Core.

  Funding Agency

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Exploratory Grants (P20)
Project #
5P20GM113117-05
Application #
9935091
Study Section
Special Emphasis Panel (ZGM1)
Project Start
Project End
Budget Start
2020-05-01
Budget End
2021-04-30
Support Year
5
Fiscal Year
2020
Total Cost
Indirect Cost

  Institution

Name
University of Kansas Lawrence
Department
Type
DUNS #
076248616
City
Lawrence
State
KS
Country
United States
Zip Code
66045

  Publications

Roy, Anuradha (2018) Early Probe and Drug Discovery in Academia: A Minireview. High Throughput 7:
Franklin, Meghan Whitney; Nepomnyachiy, Sergey; Feehan, Ryan et al. (2018) Efflux Pumps Represent Possible Evolutionary Convergence onto the ?-Barrel Fold. Structure 26:1266-1274.e2
Mori-Quiroz, Luis M; Hedrick, Sidnee L; De Los Santos, Andrew R et al. (2018) A Unified Strategy for the Syntheses of the Isoquinolinium Alkaloids Berberine, Coptisine, and Jatrorrhizine. Org Lett 20:4281-4284
Franklin, Meghan Whitney; Slusky, Joanna S G (2018) Tight Turns of Outer Membrane Proteins: An Analysis of Sequence, Structure, and Hydrogen Bonding. J Mol Biol 430:3251-3265
Deschamps, Thibaut; Kalamvoki, Maria (2018) Extracellular Vesicles Released by Herpes Simplex Virus 1-Infected Cells Block Virus Replication in Recipient Cells in a STING-Dependent Manner. J Virol 92:
Denler, Melissa C; Wijeratne, Gayan B; Rice, Derek B et al. (2018) MnIII-Peroxo adduct supported by a new tetradentate ligand shows acid-sensitive aldehyde deformylation reactivity. Dalton Trans 47:13442-13458
Kfoury, Najla; Sun, Tao; Yu, Kwanha et al. (2018) Cooperative p16 and p21 action protects female astrocytes from transformation. Acta Neuropathol Commun 6:12
Komiya, Takefumi; Yamamoto, Satomi; Roy, Anuradha et al. (2017) Drug screening to target nuclear orphan receptor NR4A2 for cancer therapeutics. Transl Lung Cancer Res 6:600-610
Cao, Shuai; Realegeno, Susan; Pant, Anil et al. (2017) Suppression of Poxvirus Replication by Resveratrol. Front Microbiol 8:2196
Deschamps, Thibaut; Kalamvoki, Maria (2017) Evasion of the STING DNA-Sensing Pathway by VP11/12 of Herpes Simplex Virus 1. J Virol 91:

Showing the most recent 10 out of 27 publications