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The Computational Core commonly engages in ligand (‘hit’) identification via virtual screening and/or de novo drug design and hit optimization/prioritization through the use of ligand-target modeling and computational ADMET predictors. Such computational strategies, in conjunction with evaluative validation studies (see Translational Core), help guide and/or prioritize medicinal chemistry (see Synthesis Core) and can dramatically expedite drug discovery/development and/or translational research objectives. This core operates under the directorship of Professor Chang-Guo Zhan with a current staff of one Ph.D. level computational chemist.

As a protein therapeutics complement to this core, the Molecular Modeling and Biopharmaceutical Center (MMBC) within the College of Pharmacy supports innovative research development and applications of computational modeling-based approaches to understanding and exploiting protein structure, function and dynamics as well as capabilities and expertise in biopharmaceutical discovery and development.

Core Services and Publications

Ligand Based Screening

  • Study design/consultation
  • Virtual screen of ≥100K compounds using existing validated ligands as the query

Structure Based Screening

  • Study design/consultation
  • Virtual screen of ≥100K compounds using an existing protein/enzyme target structure as the query

De novo Drug Design

  • Study design/consultation
  • Design 3-5 diverse ligand scaffolds for an existing protein/enzyme target structure

Chemoinformatics and ADMET Analysis

Representative Publications


The Computational Core welcomes inquiries from UK investigators with an interest in the application of chemoinformatics, predictive toxicology/biodistribution, computational modeling, or rational design of novel ligands for on-going or emerging research projects. For more information and to request services, please contact us.

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Recommended CPRI Acknowledgment

This work was supported by the Center for Pharmaceutical Research and Innovation (CPRI, NIH P20 GM130456) and the National Center for Advancing Translational Sciences (UL1 TR001998).

We respectfully acknowledge the Elders and Traditional Owners of the land on which our building stands, which is the traditional territory of the Osage, Shawnee, Cherokee, Adena, and Hopewell peoples.