Chemoinformatics and library design.
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.
Zhou
Joe Zhongxiang
JZ
PGRD-La Jolla, Pfizer Inc., San Diego, CA, USA. zjoe.zhou@gmail.com
D000818:Animals; D057225:Data Mining; D016208:Databases, Factual; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D048088:Informatics / Q000379:methods*; D021281:Quantitative Structure-Activity Relationship; D054852:Small Molecule Libraries / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology
D054852:Small Molecule Libraries