SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects

Paolo Tosco; Thomas Balle; Fereshteh Shiri

doi:10.1007/s00894-011-1111-7

SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects

Paolo Tosco, Thomas Balle, Fereshteh Shiri

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

13 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	Journal of Molecular Modeling
Vol/bind	17
Udgave nummer	11
Sider (fra-til)	3021-3023
ISSN	1610-2940
DOI	https://doi.org/10.1007/s00894-011-1111-7
Status	Udgivet - nov. 2011

Bibliografisk note

Keywords: cheminformatics, MMFF94, molecular mechanics, TINKER

Emneord

Det tidligere Farmaceutiske Fakultet

Adgang til dokumentet

10.1007/s00894-011-1111-7

Citationsformater

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AU - Shiri, Fereshteh

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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

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DO - 10.1007/s00894-011-1111-7

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