Over the last fifteen years 3D QSAR models generated by extracting relevant information from molecular interaction fields (MIFs) have become a standard technique in medicinal chemistry. With the expiration of the Tripos patent covering both the CoMFA methodology and the related chemometric/statistical analysis, such methods are now in the public domain. During our recent research work we felt the need for a tool allowing us to develop and test many different models in an automated fashion. For this purpose, we have realized Open3DQSAR, a new open-source software aimed at high-throughput model building and evaluation based on a scriptable interface. Output is arranged to be human and machine-readable, as well as exportable to spreadsheets and third-party applications such as Gnuplot and PyMOL for graphical visualization of results.
Open3DQSAR: a new open-source software for the analysis of molecular interaction fields.
TOSCO, Paolo;
2009-01-01
Abstract
Over the last fifteen years 3D QSAR models generated by extracting relevant information from molecular interaction fields (MIFs) have become a standard technique in medicinal chemistry. With the expiration of the Tripos patent covering both the CoMFA methodology and the related chemometric/statistical analysis, such methods are now in the public domain. During our recent research work we felt the need for a tool allowing us to develop and test many different models in an automated fashion. For this purpose, we have realized Open3DQSAR, a new open-source software aimed at high-throughput model building and evaluation based on a scriptable interface. Output is arranged to be human and machine-readable, as well as exportable to spreadsheets and third-party applications such as Gnuplot and PyMOL for graphical visualization of results.
I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
