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| Session Chair, Marc Nicklaus, NIH |
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| Dr. Marc Nicklaus received his Ph.D. in applied physics from the Eberhards-Karls-Universität, Tübingen, Germany, in 1989. He served as a postdoctoral fellow in the Molecular Modeling Section of the Laboratory of Medicinal Chemistry (LMC), NCI, NIH, and subsequently became staff fellow in 1998 and Senior Scientist in 2002. He has been heading the newly founded Computer-Aided Drug Design Group of the LMC since 2000.
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Web-Based Services of the National Cancer Institute's CADD Group
Marc C. Nicklaus [1], Markus Sitzmann [1], Igor V. Filippov [1], Wolf-Dietrich Ihlenfeldt [2]
[1] Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute/Frederick, NIH, DHHS, 376 Boyles Street, Frederick, MD 21702, USA (IVF: [Contr./SAIC]). [2] Xemistry GmbH, Auf den Stieden 8, D-35094 Lahntal, Germany
We present the tools and resources used in the drug design and in silico screening work of the CADD Group at LMC, CCR, NCI. Many of these chemoinformatics and virtual screening resources are implemented in the form of web services, and therefore open access can be granted to the public for most of them (at http://cactus.nci.nih.gov). Web-based search interfaces are presented for databases with millions of compounds using a search engine operating in distributed mode across a Linux cluster. Many of these databases are being made publicly available, including multi-million collections of commercial screening samples. The application of these public tools as well as of some of our internal resources to drug design for specific inhibitors of interest to NCI will be presented. Additional tools and resources useful in chemoinformatics and CADD will be shown, including new calculable CACTVS hash code-based identifiers useful for rapid compound identification and database overlap analyses.
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