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EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening.
Bioinformatics. 2020 Aug 15; 36(14):4200-4202.B

Abstract

SUMMARY

EasyVS is a web-based platform built to simplify molecule library selection and virtual screening. With an intuitive interface, the tool allows users to go from selecting a protein target with a known structure and tailoring a purchasable molecule library to performing and visualizing docking in a few clicks. Our system also allows users to filter screening libraries based on molecule properties, cluster molecules by similarity and personalize docking parameters.

AVAILABILITY AND IMPLEMENTATION

EasyVS is freely available as an easy-to-use web interface at http://biosig.unimelb.edu.au/easyvs.

CONTACT

douglas.pires@unimelb.edu.au or david.ascher@unimelb.edu.au.

SUPPLEMENTARY INFORMATION

Supplementary data are available at Bioinformatics online.

Authors+Show Affiliations

School of Computing and Information Systems, University of Melbourne, Melbourne 3010, Australia. Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne 3004, Australia. Department of Biochemistry and Molecular Biology, Bio21 Institute, University of Melbourne, Melbourne 3010, Australia.Institute of Technological Sciences, Universidade Federal de Itajubá, Itabira 35903-087, Brazil.Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne 3004, Australia. Department of Biochemistry and Molecular Biology, Bio21 Institute, University of Melbourne, Melbourne 3010, Australia.Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne 3004, Australia. Department of Biochemistry and Molecular Biology, Bio21 Institute, University of Melbourne, Melbourne 3010, Australia.Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne 3004, Australia. Department of Biochemistry and Molecular Biology, Bio21 Institute, University of Melbourne, Melbourne 3010, Australia.Instituto René Rachou, Fundação Oswaldo Cruz, Belo Horizonte 30190-002, Brazil.Instituto René Rachou, Fundação Oswaldo Cruz, Belo Horizonte 30190-002, Brazil.Instituto René Rachou, Fundação Oswaldo Cruz, Belo Horizonte 30190-002, Brazil. Instituto de Ciências Agrárias, Universidade Federal dos Vales do Jequitinhonha e Mucuri, Unaí 38610-000, Brazil.Instituto René Rachou, Fundação Oswaldo Cruz, Belo Horizonte 30190-002, Brazil.Institute of Technological Sciences, Universidade Federal de Itajubá, Itabira 35903-087, Brazil.Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne 3004, Australia. Department of Biochemistry and Molecular Biology, Bio21 Institute, University of Melbourne, Melbourne 3010, Australia. Department of Biochemistry, University of Cambridge, Cambridge CB2 1GA, UK.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32399551

Citation

Pires, Douglas E V., et al. "EasyVS: a User-friendly Web-based Tool for Molecule Library Selection and Structure-based Virtual Screening." Bioinformatics (Oxford, England), vol. 36, no. 14, 2020, pp. 4200-4202.
Pires DEV, Veloso WNP, Myung Y, et al. EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening. Bioinformatics. 2020;36(14):4200-4202.
Pires, D. E. V., Veloso, W. N. P., Myung, Y., Rodrigues, C. H. M., Silk, M., Rezende, P. M., Silva, F., Xavier, J. S., Velloso, J. P. L., da Silveira, C. H., & Ascher, D. B. (2020). EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening. Bioinformatics (Oxford, England), 36(14), 4200-4202. https://doi.org/10.1093/bioinformatics/btaa480
Pires DEV, et al. EasyVS: a User-friendly Web-based Tool for Molecule Library Selection and Structure-based Virtual Screening. Bioinformatics. 2020 Aug 15;36(14):4200-4202. PubMed PMID: 32399551.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening. AU - Pires,Douglas E V, AU - Veloso,Wandré N P, AU - Myung,YooChan, AU - Rodrigues,Carlos H M, AU - Silk,Michael, AU - Rezende,Pâmela M, AU - Silva,Francislon, AU - Xavier,Joicymara S, AU - Velloso,João P L, AU - da Silveira,Carlos H, AU - Ascher,David B, PY - 2018/12/31/received PY - 2020/04/01/revised PY - 2020/05/05/accepted PY - 2020/5/14/pubmed PY - 2020/5/14/medline PY - 2020/5/14/entrez SP - 4200 EP - 4202 JF - Bioinformatics (Oxford, England) JO - Bioinformatics VL - 36 IS - 14 N2 - SUMMARY: EasyVS is a web-based platform built to simplify molecule library selection and virtual screening. With an intuitive interface, the tool allows users to go from selecting a protein target with a known structure and tailoring a purchasable molecule library to performing and visualizing docking in a few clicks. Our system also allows users to filter screening libraries based on molecule properties, cluster molecules by similarity and personalize docking parameters. AVAILABILITY AND IMPLEMENTATION: EasyVS is freely available as an easy-to-use web interface at http://biosig.unimelb.edu.au/easyvs. CONTACT: douglas.pires@unimelb.edu.au or david.ascher@unimelb.edu.au. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online. SN - 1367-4811 UR - https://www.unboundmedicine.com/medline/citation/32399551/EasyVS:_a_user_friendly_web_based_tool_for_molecule_library_selection_and_structure_based_virtual_screening_ L2 - https://academic.oup.com/bioinformatics/article-lookup/doi/10.1093/bioinformatics/btaa480 DB - PRIME DP - Unbound Medicine ER -
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