October 15, 2015
||Bryn Mawr College|
Computer Science Lab, 101 N. Merion Ave., Bryn Mawr, PA, 19010, United States
|** Please note that the date for the workshop might change. The exact date will be confirmed in late August.|
Registration is now closed.
Ligand-Based Drug Design
The course covers essential in silico methods needed for guiding drug discovery projects in the absence of a protein structure. Evaluation of SAR through R-group analysis to determine relationships among a chemical series is examined. Molecular descriptor calculations and their application for determining property correlations along with diversity analysis are described. Molecular alignments and conformational analyses of a congeneric series are explored to assess the impact of ligand substitutents. An approach for developing pharmacophore queries is discussed. Management and manipulation of MOE databases is also covered.
Applications of Pharmacophores in Drug Design Rev 2
The course describes the application of pharmacophores in drug discovery projects and encompasses a range of topics from phamacophore query generation to pharmacophore refinement and searching of structural databases. A new approach based on Extended Hückel Theory (EHT) for producing pharmacophore models with encoded interaction energies in the context of ligand-based and structure-based projects will be described. The generation and analysis of protein-ligand interaction fingerprints (PLIF) will be presented along with the application of PLIF for producing pharmacophore queries. A method for combining pharmacophore models and PLIF with linear and binary QSAR models for consensus modeling will also be described.
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