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Mining collections of compounds with Screening Assistant 2

Vincent Guilloux, Alban Arrault, Lionel Colliandre, Stéphane Bourg, Philippe Vayer, Luc Morin-Allory
2012 Journal of Cheminformatics  
Results: We present Screening Assistant 2 (SA2), an open-source JAVA software dedicated to the storage and analysis of small to very large chemical libraries.  ...  Conclusions: Screening Assistant 2 is a user-friendly, open-source software that can be used to manage collections of compounds and perform simple to advanced chemoinformatics analyses.  ...  This article presents Screening Assistant 2 (SA2), an open-source desktop software for chemical library management.  ... 
doi:10.1186/1758-2946-4-20 pmid:23327565 pmcid:PMC3547782 fatcat:y5twr7xhsbeihhjb4uh6l7phvm

Scaffold Hunter: a comprehensive visual analytics framework for drug discovery

Till Schäfer, Nils Kriege, Lina Humbeck, Karsten Klein, Oliver Koch, Petra Mutzel
2017 Journal of Cheminformatics  
Scaffold Hunter is a flexible visual analytics framework for the analysis of chemical compound data and combines techniques from several fields such as data mining and information visualization.  ...  The framework allows analyzing high-dimensional chemical compound data in an interactive fashion, combining intuitive visualizations with automated analysis methods including versatile clustering methods  ...  Scaffold Hunter uses the open-source library Chemistry Development Kit [53] and we are grateful to the developers of this software project.  ... 
doi:10.1186/s13321-017-0213-3 pmid:29086162 pmcid:PMC5425364 fatcat:opmmjpcqdfadbgv2yd4q4lzehi

Open source molecular modeling

Somayeh Pirhadi, Jocelyn Sunseri, David Ryan Koes
2016 Journal of Molecular Graphics and Modelling  
Screening Assistant 2 (SA2) [44] is a GUI written in Java that integrates with other toolkits to help manage, analyze, and visualize libraries of compounds.  ...  Molpher [34] generates a virtual chemical library that represents the chemical space between two input molecules as it consists of the path found by morphing one molecule to another.  ... 
doi:10.1016/j.jmgm.2016.07.008 pmid:27631126 pmcid:PMC5037051 fatcat:jxdvghsiszadjevub22qbjywwm

CheS-Mapper 2.0 for visual validation of (Q)SAR models

Martin Gütlein, Andreas Karwath, Stefan Kramer
2014 Journal of Cheminformatics  
The CPDB hamster dataset is embedded into 3D space, based on 14 physico-chemical (PC) descriptors that have been computed with CheS-Mapper using Open Babel.  ...  The approach is generic: It is model-independent and can handle physico-chemical and structural input features as well as quantitative and qualitative endpoints.  ...  Assistant 2 [3] , ViFrame [4] , HiTSEE KNIME [5] ).  ... 
doi:10.1186/s13321-014-0041-7 fatcat:ljcchjm7cfgm7p24vmufbrcgwy