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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

Inquiries

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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Funding Acknowledgment Statement

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).