Saturday July 23rd

 (Subject to change).

9:00 AM - 12:00 PM

AMWS-1 - Hands-on Exploration of the Natural Products Magnetic Resonance Database 

Roger Linington (Simon Fraser University)

The Natural Products Magnetic Resonance Database (NP-MRD) is a freely available, user-friendly, online electronic database which focuses on making FAIR NMR data available for natural products scientists. The NP-MRD accepts raw (time domain data, processed spectra, assigned chemical shifts, J-couplings, RDCs, etc.), and meta-data (structures, sources, methods, taxonomy, geospatial data, etc.) from natural products ranging from purified substances to crude extracts, in all major solvents. It includes compounds from all major NP sources, and contains DFT-quality predicted spectra for tens of thousands of molecules.  Data deposition is fast (<5 min/per spectrum), easy and intuitive, and aided by online assignment and online spectra/structure visualization tools. Structure and assignment validation reports are generated within 5 minutes of deposition and value-added data reports (including high-quality DFT calculations) are provided to thereafter. Data integrity and data quality are ensured by extensive curation efforts and the use of an objective ranking scale for all deposited data.  This workshop will cover the data and tools available on the NP-MRD platform. It will also demonstrate and promote real data deposition. Participants are encouraged to bring their own laptops in order to participate in interactive sessions. Come with NMR data to deposit and win a prize!

AMWS-2 - Mass Spectrometry-Based Bioassays 

Location: Off-site - MUSC Campus - Includes tour of Mass Spectrometry facility (Transportation on your own)

Strategies for the development of new drugs to treat diseases include the phenotypic and target-based screening of libraries of natural products and extracts to identify novel bioactive chemical entities.  Mass spectrometry (MS) and hyphenated techniques such as liquid chromatography-mass spectrometry (LC-MS) have become primary tools in these endeavors. In the last twenty years, our research groups have been developing and applying methods based on qualitative and quantitative high-resolution mass spectrometry to a wide variety of assays for profiling the biological activity of natural products.  We have developed MS-based bioassays to study the ligand-target binding of complex mixtures of natural products using affinity selection mass spectrometry and profile the mechanism of inhibition using quantitative mass spectrometry.

We will be discussing the basic principles on the use of mass spectrometry detectors to evaluate biological activity, the different approaches with examples of our research, required instrumentations, and technical opportunities to increase the throughput of these assays.

A tour to the Medical University of South Carolina (MSUC) mass spectrometry facility will comprise the presentation of the type of instrumentation required for these assays.



1:30 PM - 4:30 PM


PMWS-1 - NIH Grantsmanship for Natural Product Researchers

Participants will interact with program and review staff from NIH components that support natural product (NP) research and with NIH-funded NP researchers. You’ll learn the differences between NIH F, K and R applications and awards, about the NIH application and review processes, and do’s and don’ts when interacting with NIH program and review staff. At the end of this informal and interactive session you’ll have links to useful resources, a better understanding of NIH processes and priorities, and maybe some new career ideas and connections.





PMWS-2 - Proteomics and Bioinformatics for Mechanism of Action Discovery

Location: Off-site - MUSC Campus - Includes tour of Proteomics Facility (Transportation on your own)


Nicholas J. Carruthers (University of Michigan)

Proteomics is a vital tool for natural product Mechanism of Action (MoA) discovery.  This workshop will survey mass spectrometry-based proteomics techniques for natural product MoA studies from proven methodology to the latest innovations.  Bioinformatics and data analysis approaches for MoA studies will be emphasized.







PMWS-3 - Computational Chemistry Approaches Including DP4+ for NMR Predictions to Assist Assignment of Natural Product Structures

Location Off-Site - MUSC Campus (Transportation on your own)

This workshop will demonstrate useful computational approaches for NMR predictions to assist the assignment of the stereochemistry of novel natural product molecules. We will give an overview of the theory behind how accurate quantum chemical calculations of the structure and properties of natural product molecules can be used to help assign their absolute configuration, regiochemistry, and stereochemistry. From the computational side, challenges include that natural products often contain many stereogenic centers, novel chemical groups such as multiple fused rings, and much conformational flexibility because of many rotatable bonds, and the incorporation of appropriate solvent effects. From the experimental side, there can be difficulties in obtaining a crystal of novel compounds, in performing total synthesis, and with the availability of a sufficient quantity of compound to perform additional chiroptical property experiments. Computational methods to be demonstrated include density functional theory (DFT)-based chemical shift prediction (1H and 13C), coupling constant calculations, DP4+, and CP3 probability analysis and simple statistical descriptors such as R2, mean absolute error (MAE) or corrected mean absolute error (CMAE). These methods can be used to discriminate among different types of isomerism, including diastereo-, regio- and constitutional isomers.

Practical examples of overcoming such challenges will be presented from the authors’ collaborative work and from the research of others. Participants will be educated about the importance of such methods and be shown the steps needed to carry out such useful calculations in order to enhance the researchers’ ability to solve challenging problems of natural product stereochemistry and structure assignment.