A primer on natural product-based virtual screening
Abstract
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.
- Publication:
-
Physical Sciences Reviews
- Pub Date:
- February 2019
- DOI:
- 10.1515/psr-2018-0105
- Bibcode:
- 2019PhSRv...4..105K
- Keywords:
-
- databases;
- library design;
- virtual screening;
- natural products;
- natural products databases