|
|
|
|
|
|
| Renee DesJarlais, Johnson & Johnson |
|
Dr. DesJarlais is Principal Scientist in the department of Molecular Design and Informatics at Johnson & Johnson Pharmaceutical Research & Development, L.L.C. Her work focuses on the use of computational chemistry in support of drug discovery. She has experience with a wide variety of computational techniques with particular expertise in the area of structure-based drug design.
Dr. DesJarlais received her Ph.D. in pharmaceutical chemistry from the University of California, San Francisco working in the laboratory of Dr. Irwin D. Kuntz, Jr. She also holds a Doctor of Pharmacy, a professional pharmacy degree. Dr. DesJarlais has published over 35 papers in peer-reviewed journals, authored 5 book chapters and is co-inventor on 4 issued patents.
|
|
Molecular Docking as a Virtual Screening Tool
Renee L. DesJarlais, Alan C. Gibbs, Venkatraman Mohan, Edward P.Jaeger, Maxwell D. Cummings, Johnson & Johnson Pharmaceutical Research & Development, L.L.C.
665 Stockton Drive, Exton PA 19341 and 8 Clarke Drive, Cranbury NJ 08512
When embarking on a screening campaign, it is often necessary to limit the number of compounds to be tested. Occasionally resources will dictate testing only a relatively small subset of available molecules. In such cases, it is important to select compounds for screening with the highest likelihood of success. Where a structure of the molecular target is available, a variety of docking tools are available for virtual screening of a compound collection. It is difficult to find unbiased assessments and comparisons of these docking methods as virtual screening tools. We sought to do our own tests with a variety of docking methods on a variety of targets. We seeded a 1000 molecule database of drug-like molecules from the MDDR with known actives for 5 different targets. The performance of six different programs was evaluated based on the ability of each program to rank actives well, the correlation of scores with binding affinity and the ability of each program to find modes consistent with crystallographically determined structures. Detailed analysis of the results will be presented, and some specific challenges of this type of study will be discussed.
|
|
|
|
|
|
|
|
|
