3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Standard

3D-e-Chem-VM : Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. / McGuire, Ross; Verhoeven, Stefan; Vass, Márton; Vriend, Gerrit; De Esch, Iwan J.P.; Lusher, Scott J.; Leurs, Rob; Ridder, Lars; Kooistra, Albert J.; Ritschel, Tina; De Graaf, Chris.

I: Journal of Chemical Information and Modeling, Bind 57, Nr. 2, 27.02.2017, s. 115-121.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

McGuire, R, Verhoeven, S, Vass, M, Vriend, G, De Esch, IJP, Lusher, SJ, Leurs, R, Ridder, L, Kooistra, AJ, Ritschel, T & De Graaf, C 2017, '3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine', Journal of Chemical Information and Modeling, bind 57, nr. 2, s. 115-121. https://doi.org/10.1021/acs.jcim.6b00686

APA

McGuire, R., Verhoeven, S., Vass, M., Vriend, G., De Esch, I. J. P., Lusher, S. J., Leurs, R., Ridder, L., Kooistra, A. J., Ritschel, T., & De Graaf, C. (2017). 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. Journal of Chemical Information and Modeling, 57(2), 115-121. https://doi.org/10.1021/acs.jcim.6b00686

Vancouver

McGuire R, Verhoeven S, Vass M, Vriend G, De Esch IJP, Lusher SJ o.a. 3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. Journal of Chemical Information and Modeling. 2017 feb. 27;57(2):115-121. https://doi.org/10.1021/acs.jcim.6b00686

Author

McGuire, Ross ; Verhoeven, Stefan ; Vass, Márton ; Vriend, Gerrit ; De Esch, Iwan J.P. ; Lusher, Scott J. ; Leurs, Rob ; Ridder, Lars ; Kooistra, Albert J. ; Ritschel, Tina ; De Graaf, Chris. / 3D-e-Chem-VM : Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine. I: Journal of Chemical Information and Modeling. 2017 ; Bind 57, Nr. 2. s. 115-121.

Bibtex

@article{28c2ea4ed3e54d3e96e47c78c9607851,
title = "3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine",
abstract = "3D-e-Chem-VM is an open source, freely available Virtual Machine (http://3d-e-chem.github.io/3D-e-Chem-VM/) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein-ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb).",
author = "Ross McGuire and Stefan Verhoeven and M{\'a}rton Vass and Gerrit Vriend and {De Esch}, {Iwan J.P.} and Lusher, {Scott J.} and Rob Leurs and Lars Ridder and Kooistra, {Albert J.} and Tina Ritschel and {De Graaf}, Chris",
year = "2017",
month = feb,
day = "27",
doi = "10.1021/acs.jcim.6b00686",
language = "English",
volume = "57",
pages = "115--121",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-9596",
publisher = "American Chemical Society",
number = "2",

}

RIS

TY - JOUR

T1 - 3D-e-Chem-VM

T2 - Structural Cheminformatics Research Infrastructure in a Freely Available Virtual Machine

AU - McGuire, Ross

AU - Verhoeven, Stefan

AU - Vass, Márton

AU - Vriend, Gerrit

AU - De Esch, Iwan J.P.

AU - Lusher, Scott J.

AU - Leurs, Rob

AU - Ridder, Lars

AU - Kooistra, Albert J.

AU - Ritschel, Tina

AU - De Graaf, Chris

PY - 2017/2/27

Y1 - 2017/2/27

N2 - 3D-e-Chem-VM is an open source, freely available Virtual Machine (http://3d-e-chem.github.io/3D-e-Chem-VM/) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein-ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb).

AB - 3D-e-Chem-VM is an open source, freely available Virtual Machine (http://3d-e-chem.github.io/3D-e-Chem-VM/) that integrates cheminformatics and bioinformatics tools for the analysis of protein-ligand interaction data. 3D-e-Chem-VM consists of software libraries, and database and workflow tools that can analyze and combine small molecule and protein structural information in a graphical programming environment. New chemical and biological data analytics tools and workflows have been developed for the efficient exploitation of structural and pharmacological protein-ligand interaction data from proteomewide databases (e.g., ChEMBLdb and PDB), as well as customized information systems focused on, e.g., G protein-coupled receptors (GPCRdb) and protein kinases (KLIFS). The integrated structural cheminformatics research infrastructure compiled in the 3D-e-Chem-VM enables the design of new approaches in virtual ligand screening (Chemdb4VS), ligand-based metabolism prediction (SyGMa), and structure-based protein binding site comparison and bioisosteric replacement for ligand design (KRIPOdb).

UR - http://www.scopus.com/inward/record.url?scp=85014166934&partnerID=8YFLogxK

U2 - 10.1021/acs.jcim.6b00686

DO - 10.1021/acs.jcim.6b00686

M3 - Journal article

C2 - 28125221

AN - SCOPUS:85014166934

VL - 57

SP - 115

EP - 121

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 2

ER -

ID: 199352966