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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 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  and we are grateful to the developers of this software project. ...doi:10.1186/s13321-017-0213-3 pmid:29086162 pmcid:PMC5425364 fatcat:opmmjpcqdfadbgv2yd4q4lzehi
Screening Assistant 2 (SA2)  is a GUI written in Java that integrates with other toolkits to help manage, analyze, and visualize libraries of compounds. ... Molpher  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
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  , ViFrame  , HiTSEE KNIME  ). ...doi:10.1186/s13321-014-0041-7 fatcat:ljcchjm7cfgm7p24vmufbrcgwy