Software and resources for computational medicinal chemistry

Medicinal and Computational Chemistry Dept

Medicinal and Computational Chemistry Dept

Medicinal and Computational Chemistry Dept

Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications

We have generated a number of  compound data sets and programs for different types of applications in pharmaceutical research. These data sets and programs were originally designed for our research projects and are made publicly available. Without consulting original literature sources, it is difficult to understand specific features of data sets and software tools, basic ideas underlying their...

BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology

BindingDB, www.bindingdb.org, is a publicly accessible database of experimental protein-small molecule interaction data. Its collection of over a million data entries derives primarily from scientific articles and, increasingly, US patents. BindingDB provides many ways to browse and search for data of interest, including an advanced search tool, which can cross searches of multiple query types,...