Quantitative Structure–Activity Relationships


Koulouridi, Eleni 1 ; Valli, Marilia 2 ; Ntie-Kang, Fidele 3, 4, 5 ; Bolzani, Vanderlan da Silva 2


Databases play an important role in various computational techniques, including virtual screening (VS) and molecular modeling in general. These collections of molecules can contain a large amount of information, making them suitable for several drug discovery applications. For example, vendor, bioactivity data or target type can be found when searching a database. The introduction of these data resources and their characteristics is used for the design of an experiment. The description of the construction of a database can also be a good advisor for the creation of a new one. There are free available databases and commercial virtual libraries of molecules. Furthermore, a computational chemist can find databases for a general purpose or a specific subset such as natural products (NPs). In this chapter, NP database resources are presented, along with some guidelines when preparing an NP database for drug discovery purposes.

1   National and Kapodistrian University of Athens, Athens, Greece

2   Universidade Estadual Paulista “Júlio de Mesquita Filho” (UNESP), Instituto de Química de Araraquara, Núcleo de Bioensaios, Biossíntese e Ecofisiologia de Produtos Naturais (NuBBE), Araraquara, Brazil

3   University of Buea, Faculty of Science, Department of Chemistry, Buea, Camerron

4   Martin-Luther Univerisität, Halle Wittenberg, Institute for Pharmacy, Helle (Saale), Germany

5   University of Chemistry and Technology Prague, Department of Informatics and Chemistry, Prague, Dejvice, The Czech Republic

Link to article:   https://www.degruyter.com/view/j/psr.2019.4.issue-6/psr-2018-0105/psr-2018-0105.xml