omation mbers - Society for Laboratory Automation and Screening
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omation mbers - Society for Laboratory Automation and Screening

omation mbers - Society for Laboratory Automation and Screening omation mbers - Society for Laboratory Automation and Screening

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4:30 pm Wednesday, February 4 HT Chemistry – New Strategies Room B3 Jonathan Ellman University of California, Berkeley 826 Latimer Hall Berkeley, California 94720-1460 jellman@uclink.berkeley.edu New Approaches for High Throughput Heterocycle Synthesis The first approach is based upon enantiomerically pure tert-butanesulfinamide, which has been developed in my laboratories. This chiral amine reagent is now employed extensively in the pharmaceutical industry. Methods will be presented for the parallel synthesis of a wide range of pharmaceutically relevant compounds from chiral amine building blocks to complex alkaloids using either solid-phase or solution-phase methods. In the second approach, C-H functionalization of organic compounds has been applied to the preparation of pharmaceutically relevant structures, including substituted indanes, tetralanes, indoles, dihydrobenzofurans, dihydroindoles, and azoles. The application of microwave chemistry to both of these approaches will also be described. 5:00 pm Wednesday, February 4 HT Chemistry – New Strategies Room B3 Frantisek Turecek University of Washington Bagley Hall Box 351700 Seattle, Washington 98195-1700 turecek@chem.washington.edu 52 Co-Author(s) Yuko Ogata Erkang Fan Automation of Bioanalytical Processes Using the Lab-on-Valve Approach. Applications to Protein Binding and Diagnosis of Inborn Errors of Metabolism A method is introduced that achieves quantitative screening of ligands for binding with immobilized proteins. The method uses the Lab-on-Valve apparatus that is interfaced to an electrospray ionization mass spectrometer (ESI-MS), such as a quadrupole ion trap or a tandem triple quadrupole instrument. Proteins are immobilized on a solid support by covalent attachment to CNBr activated sepharose, or by non-covalent binding via biotin or His-tag conjugates to streptavidin-agarose or IMAC beads. The support with the immobilized protein is infused in the Lab-on-Valve apparatus and exposed to a mixture of potentially binding ligands, which are eluted in a zone frontal mode. Mass spectrometric analysis is used to monitor the concentrations of the eluted components and measure their breakthrough volumes. The latter are used for the calculation of binding constants for the mixture components. Examples will be given for ligand binding to cholera toxin B subunit and human peroxin PEX5.

8:00 am Thursday, February 5 HT Chemistry – Informatics Room B3 Bernard Choi Merck Research Laboratories P.O. Box 2000 Rahway, New Jersey 07065 bernard_choi@merck.com 53 Co-Author(s) Athanasios Tsipouras High Throughput Quality Control LC-MS Analysis: Data Acquisition and Interpretation A high throughput analytical characterization system was developed for quality control support of a central sample collection resource. This system utilizes liquid chromatography mass spectrometry, UV absorption, and evaporative light scattering detection. Continuous operation of analytical instrumentation is accomplished by fully automating sample submission and report processing functions with in-house developed software. Comprehensive analytical information characteristic of quality, chemical, and physical properties (e.g., relative purity, detection sensitivity, retention properties) are extracted from the report data and transferred to an online Oracle database. Sample quality is assessed by utilizing multiple result criteria: intensity, signal-to noise, percent base peak intensity and structural similarity. Application of the comprehensive analytical data for discovery applications will be also discussed. 8:30 am Thursday, February 5 HT Chemistry – Informatics Room B3 Tudor Oprea University of New Mexico School of Medicine MSC 08 4560 Albuquerque, New Mexico 87131-0001 toprea@salud.unm.edu Navigating Large Chemical Spaces Co-Author(s) Marius Olah, John Tallarico, Erik Brauner, Tharun Kumar, Cristian Bologa As (virtual) chemical space becomes infinite, methods to navigate in chemical property and chemical structure space are gaining relevance. Two methods, ChemGPS (chemical global positioning system) and SimNav (similarity navigator) will be introduced as means to investigate the chemistry space that is relevant to drug discovery. ChemGPS compares molecules in property spaces, whereas SimNav uses the similarity principle to prioritize compounds for biological screening. PODIUM ABSTRACTS

8:00 am Thursday, February 5 HT Chemistry – In<strong>for</strong>matics Room B3<br />

Bernard Choi<br />

Merck Research Laboratories<br />

P.O. Box 2000<br />

Rahway, New Jersey 07065<br />

bernard_choi@merck.com<br />

53<br />

Co-Author(s)<br />

Athanasios Tsipouras<br />

High Throughput Quality Control LC-MS Analysis: Data Acquisition <strong>and</strong> Interpretation<br />

A high throughput analytical characterization system was developed <strong>for</strong> quality control support of a central<br />

sample collection resource. This system utilizes liquid chromatography mass spectrometry, UV absorption, <strong>and</strong><br />

evaporative light scattering detection. Continuous operation of analytical instrumentation is accomplished by fully<br />

automating sample submission <strong>and</strong> report processing functions with in-house developed software. Comprehensive<br />

analytical in<strong>for</strong>mation characteristic of quality, chemical, <strong>and</strong> physical properties (e.g., relative purity, detection<br />

sensitivity, retention properties) are extracted from the report data <strong>and</strong> transferred to an online Oracle database.<br />

Sample quality is assessed by utilizing multiple result criteria: intensity, signal-to noise, percent base peak intensity<br />

<strong>and</strong> structural similarity. Application of the comprehensive analytical data <strong>for</strong> discovery applications will be also<br />

discussed.<br />

8:30 am Thursday, February 5 HT Chemistry – In<strong>for</strong>matics Room B3<br />

Tudor Oprea<br />

University of New Mexico<br />

School of Medicine<br />

MSC 08 4560<br />

Albuquerque, New Mexico 87131-0001<br />

toprea@salud.unm.edu<br />

Navigating Large Chemical Spaces<br />

Co-Author(s)<br />

Marius Olah, John Tallarico,<br />

Erik Brauner, Tharun Kumar,<br />

Cristian Bologa<br />

As (virtual) chemical space becomes infinite, methods to navigate in chemical property <strong>and</strong> chemical structure<br />

space are gaining relevance. Two methods, ChemGPS (chemical global positioning system) <strong>and</strong> SimNav (similarity<br />

navigator) will be introduced as means to investigate the chemistry space that is relevant to drug discovery.<br />

ChemGPS compares molecules in property spaces, whereas SimNav uses the similarity principle to prioritize<br />

compounds <strong>for</strong> biological screening.<br />

PODIUM ABSTRACTS

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