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ETM-DB: integrated Ethiopian traditional herbal medicine and phytochemicals database

Lemessa Etana Bultum, Assefa Mussa Woyessa, Doheon Lee
2019 BMC Complementary and Alternative Medicine  
From the 4285 compounds, 4080 of them passed the FAF-Drugs4 input data curation stage, of which 876 were found to have acceptable drug-likeness properties.  ...  We also evaluated drug-likeness properties of these compounds using FAF-Drugs4 webserver.  ...  Database; ETM-DB: Integrated Ethiopian Traditional Herbal Medicine and Phytochemicals Database; FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery; FDA  ... 
doi:10.1186/s12906-019-2634-1 pmid:31412866 pmcid:PMC6692943 fatcat:k4yrzycslbdx7lwr73x3jw5sqa

Comparative analysis of PknB inhibitors for reactivity and toxicity [article]

Nathan Wlodarchak, Jeff Beczkiewicz, Steven Seitz, Zhengqing Ye, John Feltenberger, J Muse Davis, Rob Striker
2018 bioRxiv   pre-print
ABSTRACTBacterial serine/threonine kinases are increasingly sought after as drug targets for new antibiotics.  ...  These inhibitors typically are derived from screens of known kinase inhibitors and most share similar chemical properties as their parent compounds were all designed for optimal pharmacokinetic properties  ...  The compound sdf file was submitted to the FAF-Drugs4 (Free ADME-Tox Filtering Tool) [4] server for analysis with default parameters. R406 was similarly built and analyzed as a control.  ... 
doi:10.1101/423061 fatcat:if4qghudabcwhcnr7fmb4go2gm

Chemoinformatics-based enumeration of chemical libraries: a tutorial

Fernanda I. Saldívar-González, C. Sebastian Huerta-García, José L. Medina-Franco
2020 Journal of Cheminformatics  
Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases.  ...  This tutorial shows a step-by-step procedure for anyone interested in designing and building chemical libraries with or without chemoinformatics experience.  ...  The relative size of the data set is represented by the size of the data point. d ADME/Tox profile of the three databases calculated with the free server FAF-Drugs.  ... 
doi:10.1186/s13321-020-00466-z pmid:33372622 fatcat:5j76a5cf3rgnxlwoduvhdgopbm

Benzimidazole Derivatives as New and Selective Inhibitors of Arginase from Leishmania mexicana with Biological Activity against Promastigotes and Amastigotes

Irene Betancourt-Conde, Claudia Avitia-Domínguez, Alicia Hernández-Campos, Rafael Castillo, Lilián Yépez-Mulia, Jesús Oria-Hernández, Sara T. Méndez, Erick Sierra-Campos, Mónica Valdez-Solana, Siseth Martínez-Caballero, Juan A. Hermoso, Antonio Romo-Mancillas (+1 others)
2021 International Journal of Molecular Sciences  
ADME-Tox predictions, to find new inhibitors for arginase from Leishmania mexicana (LmARG).  ...  Finally, in silico prediction of their ADME-Tox properties suggest that these inhibitors support the characteristics to be considered drug candidates.  ...  FAF-Drugs4: Free ADME-Tox Filtering Compu-Tations for Chemical Biology and Early Stages Drug Discovery. Bioinformatics 2017, 33, 3658–3660. [CrossRef] [PubMed] 48.  ... 
doi:10.3390/ijms222413613 pmid:34948408 pmcid:PMC8705706 fatcat:g5mthvsrdndpxpjo2avb2ea4vu