Design chemical library

Many reports have been published that address various aspects of diversity analysis in the context of chemical library design and database mining [77-84]. 

Knowledge-based data mining algorithms used for correlation of molecular properties with specific activities play an increasingly significant role in modern strategies of chemical library design as relatively inexpensive, yet comprehensive tools. The ability to identify compounds with the desired... 

Chemithon film sulfonating-sulfating systems, 23 544-547 Chemithon reactor, 23 544 Chemoinformatics, 6 1-25 chemical databases, 6 19-20 chemical information retrieval, 6 6—19 chemical information storage, 6 2-6 chemical library design, 6 17-18 clustering techniques, 6 16-17 conformational flexibility, 6 10-11 conformational searches, 6 10-11 data analysis and preparation, 6 20-21 data searching, 6 6-19 diversity searches, 6 14-18... 

J.Z. Zhou (ed.), Chemical Library Design, Methods in Molecular Biology 685,... 

This chapter provides a brief overview of chemoinformatics and its applications to chemical library design. It is meant to be a quick starter and to serve as an invitation to readers for more in-depth exploration of the field. The topics covered in this chapter are chemical representation, chemical data and data mining, molecular descriptors, chemical space and dimension reduction, quantitative structure-activity relationship, similarity, diversity, and multiobjective optimization. 

In this chapter, we will give a brief introduction to the basic concepts of chemoinformatics and their relevance to chemical library design. In Section 2, we will describe chemical representation, molecular data, and molecular data mining in computer we will introduce some of the chemoinformatics concepts such as molecular descriptors, chemical space, dimension reduction, similarity and diversity and we will review the most useful methods and applications of chemoinformatics, the quantitative structure-activity relationship (QSAR), the quantitative structure-property relationship (QSPR), multiobjective optimization, and virtual screening. In Section 3, we will outline some of the elements of library design and connect chemoinformatics tools, such as molecular similarity, molecular diversity, and multiple objective optimizations, with designing optimal libraries. Finally, we will put library design into perspective in Section 4. 

Though relatively mature, chemoinformatics is still an active field of intensive research. Numerous new methods and tools continue to be developed. Here we have selectively covered, without giving too many details, a few topics important to library design. Actually the interplays and costimulations of chemoinformatics with library design have been well documented in literature. We hope that the brief introduction in this chapter can serve as a guide for you to enter into the exciting field of chemoinformatics and its applications to chemical library design. 

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. 

Application of QSAR and Shape Pharmacophore Modeling Approaches for Targeted Chemical Library Design... 

---