ArticleJournal of cheminformatics2015
A reliable computational workflow for the selection of optimal screening libraries.
Article in Journal of cheminformatics, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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Who cites it
12 citing papers in PubMed.
- Small-molecule screen in C. elegans identifies benzenesulfonamides as inhibitors of microsporidia spores.npj antimicrobials and resistance · 2025Article
- Deconstructing Markush: Improving the R&D Efficiency Using Library Selection in Early Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Rethinking drug design in the artificial intelligence era.Nature reviews. Drug discovery · 2020Review
- Targeted Covalent Inhibition of Telomerase.ACS chemical biology · 2020Article
- Large-Scale Virtual Screening Against the MET Kinase Domain Identifies a New Putative Inhibitor Type.Molecules (Basel, Switzerland) · 2020Article
- Development and Testing of Druglike Screening Libraries.Journal of chemical information and modeling · 2019Article
- An automated framework for QSAR model building.Journal of cheminformatics · 2018Article
- Drug Screening Identifies Sigma-1-Receptor as a Target for the Therapy of VWM Leukodystrophy.Frontiers in molecular neuroscience · 2018Article
- A novel image-based high-throughput screening assay discovers therapeutic candidates for adult polyglucosan body disease.The Biochemical journal · 2017Article
- RANdom SAmple Consensus (RANSAC) algorithm for material-informatics: application to photovoltaic solar cells.Journal of cheminformatics · 2017Article
- A methodology for the design of experiments in computational intelligence with multiple regression models.PeerJ · 2016Article
- Screening of Potential Phytocompounds FromJournal of pharmacy & bioallied sciencesArticle
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundThe experimental screening of compound collections is a common starting point in many drug discovery projects. Successes of such screening campaigns critically depend on the quality of the screened library. Many libraries are currently available from different vendors yet the selection of the optimal screening library for a specific project is challenging. We have devised a novel workflow for the rational selection of project-specific screening libraries.
resultsThe workflow accepts as input a set of virtual candidate libraries and applies the following steps to each library: (1) data curation; (2) assessment of ADME/T profile; (3) assessment of the number of promiscuous binders/frequent HTS hitters; (4) assessment of internal diversity; (5) assessment of similarity to known active compound(s) (optional); (6) assessment of similarity to in-house or otherwise accessible compound collections (optional). For ADME/T profiling, Lipinski's and Veber's rule-based filters were implemented and a new blood brain barrier permeation model was developed and validated (85 and 74 % success rate for training set and test set, respectively). Diversity and similarity descriptors which demonstrated best performances in terms of their ability to select either diverse or focused sets of compounds from three databases (Drug Bank, CMC and CHEMBL) were identified and used for diversity and similarity assessments. The workflow was used to analyze nine common screening libraries available from six vendors. The results of this analysis are reported for each library providing an assessment of its quality. Furthermore, a consensus approach was developed to combine the results of these analyses into a single score for selecting the optimal library under different scenarios.
conclusionsWe have devised and tested a new workflow for the rational selection of screening libraries under different scenarios. The current workflow was implemented using the Pipeline Pilot software yet due to the usage of generic components, it can be easily adapted and reproduced by computational groups interested in rational selection of screening libraries. Furthermore, the workflow could be readily modified to include additional components. This workflow has been routinely used in our laboratory for the selection of libraries in multiple projects and consistently selects libraries which are well balanced across multiple parameters.Graphical abstract.
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