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