Core C: Library Design & Analysis

The Library Design and Analysis Core Laboratory (LDA laboratory, Core C) is responsible for assisting with the design of diverse libraries and carrying out the spectroscopic characterization of library members. The main activities of the LDA core laboratory are as follows:

1. The LDA core laboratory provides the research projects and synthesis core laboratory with the computational resources for managing chemical structures and data, predicts key physicochemical properties of compounds to be synthesized, and provides guidance in the design of diverse libraries.
   
2. The LDA core laboratory delivers automated, high throughput mass spectrometry and NMR analyses for confirming the identity and purity of compounds in libraries.

Click here to view a PowerPoint presentation on KU CMLD Core C.

LDA Personnel

	Core Director: Gerald H. Lushington Director, KU Molecular Graphics & Modeling Lab Dr. Lushington is responsible for day-to-day administration of Core C, as well as the design and implementation of chemical informatics resources in service of the CMLD as a whole, and the application of molecular modeling and virtual screening methods to library design and optimization.
	Assistant Core Director/Analytical Chemist: Benjamin Neuenswander Mr. Neuenswander assists CMLD researchers in carrying out experiments by developing methods and advising on library construction, performs compound analysis and purification, manages the preparation of compounds for distribution to collaborators, and maintains/modifies LDA core equipment.
	Co-Leader: David Vander Velde Director, KU NMR Lab Dr. Vander Velde provides the CMLD with NMR resources and analyses. In this role, he coordinates high throughput NMR studies on chemical libraries synthesized within the CMLD, with a focus on product identification / verification and purity assessment.
	Co-Leader: Todd Williams Director, KU Mass Spectrometry Lab Dr. Williams is responsible for overseeing the application of state of the art automated mass spectrometry services to CMLD analysis, providing an essential complement to NMR efforts in sample identification, validation and characterization.
	Chemical Informatics Specialist: Yinghua Dong Ms. Dong is responsible for all major data management activities within the CMLD, including the development and maintenance of: 1) a database that documents all CMLD compounds, including details of their original synthesis, analysis, validation, storage and distribution, 2) electronic tools that document and facilitate project management and knowledge transfer within the KU CMLD, 3) electronic protocols that enable convenience sharing of data and documentation with PubChem, the MLSMR, the MLPCN and other bioanalytical collaborators, and 4) electronic tools for tracking and extracting bioactivity data on CMLD compounds and analogs from bioactivity assays. Yinghua also helps with in silico prescreening and evaluation of proposed chemical libraries.
	Compound Management Specialist: Tatiana Odintsova Ms. Odintsova oversees compound management from data-management through compound submission to Center Biological Outreach Partners. As the Center Compound Management Specialist, she is responsible for operating the following instrumentation: Balance Automator, Genevac EZ-2 Plus parallel evaporator, MiniMapper liquid-handler, Gilson 215 liquid handler, Biomek FX liquid handler, and the AbGene plate sealer. Tatiana is also responsible for the Center Chemical Inventory and serves as the CMLD Center Safety Officer.

LDA Resources

The LDA Core is an inherently instrument-intensive operation, providing state-of-the-practice analytical resources to the CMLD. Some major pieces of equipment include the following:

HPLC

ESI TOF Spectrometer

400 MHz Bruker NMR

GeneVac DD-4 Parallel Evaporator

GeneVac EZ-2 Plus Personal Evaporator

Bohdan Balance Automator


Gilson 215 Liquid Handler

Revco –80 °C Freezers

The CMLD operates a database that is available online to researchers and clients. Click here to link to database. The hardware and database operating system for this database server have been provided courtesy largely of the K-BRIN / K-INBRE program (NIH NCRR awards #5 P20 RR16475-02 and #RR-03-010), while the main chemical data management software (JChem, from ChemAxon) has been provided by the CMLD.

Other:
In addition to these resources, the LDA Core's most significant feature is its incorporation of an extensive suite of existing instrumentation, resources and personnel with their expertise, into the laboratory. These resources have been made available to the CMLD by the Molecular Structures Group (please see the MSG web page for more information), a consortium of service laboratories providing shared instrumentation to the KU research community.