Library singleton

Because test lists of compounds may be filtered through the classes, retention of singletons is an important feature for subsequent virtual screening of compound sets or libraries. 

K., Chao, B., Ito, S., Clark, J., Coner, C., Waller, C., Kuki, A. PGVL Hub an integrated desktop tool for medicinal chemists to streamline design and synthesis of chemical libraries and singleton compounds, in (Zhou, J. Z., ed.) Chemical Library Design. Humana Press, New York, Chapter 15. 

PGVL Hub An Integrated Desktop Tool for Medicinal Chemists to Streamline Design and Synthesis of Chemical Libraries and Singleton Compounds... 

The Pfizer molecular property computing service contains many properties related to ADME T endpoints as well as project-specific SAR models (41). These computed molecular properties are often critical for medicinal chemists to ensure that the designed singleton and/or library compounds have good drug-like properties and to explore new SAR hypotheses against specific protein targets. While some molecular properties can be... 

PGVL Hub has been well entrenched as one of the key desktop molecular design tools used by Pfizer medicinal chemists. Its solid three-tier enterprise architecture and powerful client-side component easily deployed by Java Web Start provide a very attractive platform with a proven track record for future enhancement and innovations in singleton and library design. There are many possibilities for further enhancement based on user requests as well as attractive methodologies and algorithms already published in the literature (6-27). Here we would like to list a few, with some already being prototyped. 

Fig. 16.1. Progress of two rounds of Chk1 targeted libraries. Cpd-1 is the original HTS hit with a broad kinase inhibition profile and based on which the first round library was designed and synthesized. 1808-1 is the best hit from the first round targeted library with improved kinase selectivity profile, based on which the second round library was designed and synthesized. 1819-1 is the best lead with improved potency, kinase selectivity, and solubility. Co-crystal structures of Chkl kinase domain and corresponding lead compounds were solved and extensively utilized in structure-based singleton and library designs. For details of the X-ray co-Crystal structures, please refer to the publications from Ming and et al (4a) and Foloppe and et al for details (4b).

Bertsch K. (1992) Des eaux-de-vie d armagnac crithres analytiques de la quality, 6tude sur lo carbamate d 6thyle. These Doctorat, I Universite Bordeaux II. Boulton R.B., Singleton V.L., Bisson L. and Kunkee R.E. (1996) Principles and Practices of Winemaking. Chapman and Hall Enology Library, New York. 

Figure 9.3 Diagram illustrating selection of the tentatively unique cDNA clones to include the microarrays. After contigging ESTs from a selection of flower, pod, seed, and seed coat libraries, the singletons or 5 -most members of each contig were re-racked into a new library, Gm-rl070. The 3 ends of the cDNA clones in Gm-rl070 were then sequenced.

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