Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Open3DQSAR : a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. / Tosco, Paolo; Balle, Thomas.

In: Journal of Molecular Modeling, Vol. 17, No. 1, 2011, p. 201-208.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Tosco, P & Balle, T 2011, 'Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields', Journal of Molecular Modeling, vol. 17, no. 1, pp. 201-208. https://doi.org/10.1007/s00894-010-0684-x

APA

Tosco, P., & Balle, T. (2011). Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. Journal of Molecular Modeling, 17(1), 201-208. https://doi.org/10.1007/s00894-010-0684-x

Vancouver

Tosco P, Balle T. Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. Journal of Molecular Modeling. 2011;17(1):201-208. https://doi.org/10.1007/s00894-010-0684-x

Author

Tosco, Paolo ; Balle, Thomas. / Open3DQSAR : a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. In: Journal of Molecular Modeling. 2011 ; Vol. 17, No. 1. pp. 201-208.

Bibtex

@article{1900bf3072e911df928f000ea68e967b,
title = "Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields",
abstract = "Open3DQSAR is a freely available open-source program aimed at chemometric analysis of molecular interaction fields. MIFs can be imported from different sources (GRID, CoMFA/CoMSIA, quantum-mechanical electrostatic potential or electron density grids) or generated by Open3DQSAR itself. Much focus has been put on automation through the implementation of a scriptable interface, as well as on high computational performance achieved by algorithm parallelization. Flexibility and interoperability with existing molecular modeling software make Open3DQSAR a powerful tool in pharmacophore assessment and ligand-based drug design.",
keywords = "Former Faculty of Pharmaceutical Sciences",
author = "Paolo Tosco and Thomas Balle",
note = "Keywords: Chemometrics; Molecular interaction fields; PLS; 3D-QSAR; Variable selection",
year = "2011",
doi = "10.1007/s00894-010-0684-x",
language = "English",
volume = "17",
pages = "201--208",
journal = "Journal of Molecular Modeling",
issn = "1610-2940",
publisher = "Springer",
number = "1",

}

RIS

TY - JOUR

T1 - Open3DQSAR

T2 - a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields

AU - Tosco, Paolo

AU - Balle, Thomas

N1 - Keywords: Chemometrics; Molecular interaction fields; PLS; 3D-QSAR; Variable selection

PY - 2011

Y1 - 2011

N2 - Open3DQSAR is a freely available open-source program aimed at chemometric analysis of molecular interaction fields. MIFs can be imported from different sources (GRID, CoMFA/CoMSIA, quantum-mechanical electrostatic potential or electron density grids) or generated by Open3DQSAR itself. Much focus has been put on automation through the implementation of a scriptable interface, as well as on high computational performance achieved by algorithm parallelization. Flexibility and interoperability with existing molecular modeling software make Open3DQSAR a powerful tool in pharmacophore assessment and ligand-based drug design.

AB - Open3DQSAR is a freely available open-source program aimed at chemometric analysis of molecular interaction fields. MIFs can be imported from different sources (GRID, CoMFA/CoMSIA, quantum-mechanical electrostatic potential or electron density grids) or generated by Open3DQSAR itself. Much focus has been put on automation through the implementation of a scriptable interface, as well as on high computational performance achieved by algorithm parallelization. Flexibility and interoperability with existing molecular modeling software make Open3DQSAR a powerful tool in pharmacophore assessment and ligand-based drug design.

KW - Former Faculty of Pharmaceutical Sciences

U2 - 10.1007/s00894-010-0684-x

DO - 10.1007/s00894-010-0684-x

M3 - Journal article

C2 - 20383726

VL - 17

SP - 201

EP - 208

JO - Journal of Molecular Modeling

JF - Journal of Molecular Modeling

SN - 1610-2940

IS - 1

ER -

ID: 20196746