David Koes edited section_Methods_We_organize_software__1.tex  about 8 years ago

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\section{Methods}  We organize software packages into seven categories: cheminformatics, visualization, QSAR (quantitative structure–activity relationship) and ADMET modeling, quantum chemistry, ligand dynamics and free energy calculations, and virtual screening (including ligand design).  We identified open source software packages by browsing the relevant categories (Molecular Science, Chemistry, Bio-Informatics, Medical Science) on the popular SourceForge (\url{http://sourceforge.net}) repository, searching for categories on GitHub (\url{http://github.com}), searching for categories on OpenHub (\url{https://www.openhub.net}), searching for categories together with ``open source software'' on Google, and browsing the Click2Drug (\url{http://click2drug.org}) and VLS3D \cite{Villoutreix_2013} directories. Finally, a draft document was tweeted (@david_koes) (\@david_koes)  to solicit suggestions for additional packages from the community. For every identified software package, we report its primary URL and software license and assign it an activity code. For simplicity, BSD-like licenses (e.g. NCSA) are reported as BSD. Activity codes consist of a development activity level (alphabetical) and usage activity level (numerical). Activity codes were assigned as follows:  \subsubsection*{Development Activity}