Abstract Title
Design, Synthesis, and Redesign of Therapeutic Peptides Using SPPS, Native Chemical Ligation, and AutoDock Crankpep
Additional Funding Sources
The project described was supported by an Institutional Development Award (IDeA) from the National Institute of General Medical Sciences of the National Institutes of Health under Grant #P20GM103408.
Abstract
The use of molecular modeling is quickly becoming an essential tool for the experimentalist. In this project, the molecular docking software AutoDock CrankPep (ADCP) will be utilized to analyze a variety of parameters on peptides to determine which parameters are the largest contributors in producing active compounds when synthesized experimentally and give higher accuracy to the computational results. Our hypothesis is that ADCP parameters (whose exactness we are trying to figure out) can be manipulated through inspiration from wet lab data to give scores more similar to real world values. This will then lead to faster, more efficient methods for the discovery of peptide-based drug/biologically active compounds.
Design, Synthesis, and Redesign of Therapeutic Peptides Using SPPS, Native Chemical Ligation, and AutoDock Crankpep
The use of molecular modeling is quickly becoming an essential tool for the experimentalist. In this project, the molecular docking software AutoDock CrankPep (ADCP) will be utilized to analyze a variety of parameters on peptides to determine which parameters are the largest contributors in producing active compounds when synthesized experimentally and give higher accuracy to the computational results. Our hypothesis is that ADCP parameters (whose exactness we are trying to figure out) can be manipulated through inspiration from wet lab data to give scores more similar to real world values. This will then lead to faster, more efficient methods for the discovery of peptide-based drug/biologically active compounds.