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Mining collections of compounds with Screening Assistant 2
2012
Journal of Cheminformatics
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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
2017
Journal of Cheminformatics
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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
2016
Journal of Molecular Graphics and Modelling
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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
2014
Journal of Cheminformatics
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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