SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects

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Standard

SDF2XYZ2SDF : how to exploit TINKER power in cheminformatics projects. / Tosco, Paolo; Balle, Thomas; Shiri, Fereshteh.

I: Journal of Molecular Modeling, Bind 17, Nr. 11, 11.2011, s. 3021-3023.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Tosco, P, Balle, T & Shiri, F 2011, 'SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects', Journal of Molecular Modeling, bind 17, nr. 11, s. 3021-3023. https://doi.org/10.1007/s00894-011-1111-7

APA

Tosco, P., Balle, T., & Shiri, F. (2011). SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects. Journal of Molecular Modeling, 17(11), 3021-3023. https://doi.org/10.1007/s00894-011-1111-7

Vancouver

Tosco P, Balle T, Shiri F. SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects. Journal of Molecular Modeling. 2011 nov.;17(11):3021-3023. https://doi.org/10.1007/s00894-011-1111-7

Author

Tosco, Paolo ; Balle, Thomas ; Shiri, Fereshteh. / SDF2XYZ2SDF : how to exploit TINKER power in cheminformatics projects. I: Journal of Molecular Modeling. 2011 ; Bind 17, Nr. 11. s. 3021-3023.

Bibtex

@article{123a66fb00cf4a81b0786dcdaf421f90,
title = "SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects",
abstract = "An open-source tool capable of converting SD files (and virtually any other format through OpenBabel) into MMFF-typed XYZ coordinate files to be used with TINKER is described. SDF2XYZ2SDF allows including the power of TINKER molecular mechanics computations in automated cheminformatics workflows, such as conformational searches and virtual screening protocols.",
keywords = "Former Faculty of Pharmaceutical Sciences",
author = "Paolo Tosco and Thomas Balle and Fereshteh Shiri",
note = "Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER",
year = "2011",
month = nov,
doi = "10.1007/s00894-011-1111-7",
language = "English",
volume = "17",
pages = "3021--3023",
journal = "Journal of Molecular Modeling",
issn = "1610-2940",
publisher = "Springer",
number = "11",

}

RIS

TY - JOUR

T1 - SDF2XYZ2SDF

T2 - how to exploit TINKER power in cheminformatics projects

AU - Tosco, Paolo

AU - Balle, Thomas

AU - Shiri, Fereshteh

N1 - Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER

PY - 2011/11

Y1 - 2011/11

N2 - An open-source tool capable of converting SD files (and virtually any other format through OpenBabel) into MMFF-typed XYZ coordinate files to be used with TINKER is described. SDF2XYZ2SDF allows including the power of TINKER molecular mechanics computations in automated cheminformatics workflows, such as conformational searches and virtual screening protocols.

AB - An open-source tool capable of converting SD files (and virtually any other format through OpenBabel) into MMFF-typed XYZ coordinate files to be used with TINKER is described. SDF2XYZ2SDF allows including the power of TINKER molecular mechanics computations in automated cheminformatics workflows, such as conformational searches and virtual screening protocols.

KW - Former Faculty of Pharmaceutical Sciences

U2 - 10.1007/s00894-011-1111-7

DO - 10.1007/s00894-011-1111-7

M3 - Journal article

C2 - 21573895

VL - 17

SP - 3021

EP - 3023

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

IS - 11

ER -

ID: 33803838