ArticleJournal of cheminformatics2012
Mining collections of compounds with Screening Assistant 2.
Article in Journal of cheminformatics, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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The trial behind it
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Who cites it
8 citing papers in PubMed.
- Data-science based analysis of perceptual spaces of odors in olfactory loss.Scientific reports · 2021Article
- Sachem: a chemical cartridge for high-performance substructure search.Journal of cheminformatics · 2018Article
- Identification of potent chromone embedded [1,2,3]-triazoles as novel anti-tubercular agents.Royal Society open science · 2018Article
- Data Mining and Computational Modeling of High-Throughput Screening Datasets.Methods in molecular biology (Clifton, N.J.) · 2018Article
- Scaffold Hunter: a comprehensive visual analytics framework for drug discovery.Journal of cheminformatics · 2017Article
- Open source molecular modeling.Journal of molecular graphics & modelling · 2016Review
- Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase-a potential target to reduce Fusarium head blight disease.Journal of molecular modeling · 2016Article
- Many InChIs and quite some feat.Journal of computer-aided molecular design · 2015Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
unlabelled
backgroundHigh-throughput screening assays have become the starting point of many drug discovery programs for large pharmaceutical companies as well as academic organisations. Despite the increasing throughput of screening technologies, the almost infinite chemical space remains out of reach, calling for tools dedicated to the analysis and selection of the compound collections intended to be screened.
resultsWe present Screening Assistant 2 (SA2), an open-source JAVA software dedicated to the storage and analysis of small to very large chemical libraries. SA2 stores unique molecules in a MySQL database, and encapsulates several chemoinformatics methods, among which: providers management, interactive visualisation, scaffold analysis, diverse subset creation, descriptors calculation, sub-structure / SMART search, similarity search and filtering. We illustrate the use of SA2 by analysing the composition of a database of 15 million compounds collected from 73 providers, in terms of scaffolds, frameworks, and undesired properties as defined by recently proposed HTS SMARTS filters. We also show how the software can be used to create diverse libraries based on existing ones.
conclusionsScreening 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. Its modular design and growing documentation facilitate the addition of new functionalities, calling for contributions from the community. The software can be downloaded at http://sa2.sourceforge.net/.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.