Author:
Koulouridi Eleni,Valli Marilia,Ntie-Kang Fidele,Bolzani Vanderlan da Silva
Abstract
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.
Subject
General Physics and Astronomy,General Materials Science,General Chemistry
Reference112 articles.
1. Corrigendum: GPCRdb: an information system for G protein-coupled receptors;Nucleic Acids Res,2017
2. Citrinadin A derivatives from Penicillium citrinum, an endophyte from the marine red alga Dichotomaria marginata;Planta Med,2014
3. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings;Adv Drug Deliv Rev,1997
4. TCMID: traditional Chinese medicine integrative database for herb molecular mechanism analysis;Nucleic Acids Res,2013
5. InChI-the worldwide chemical structure identifier standard;J Cheminform,2013
Cited by
9 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献