The ISIDA Package is a suite of chemoinformatics tools developed in our lab.
Please check their short description below to select the tool that best suits your needs. Please also note that all of our tools are under development and may be subjected to updates / changes.
libsvm-GAconfig : An evolutionary tuning of optimal operational parameters for the libsvm Support Vector Machine tool. (Linux)
Fragmentor : Software to calculate ISIDA descriptors. (Linux 64 bits, Windows 64 bits, MacOSX 64 bits)
EdChemS : Chemical structures editor. (Windows 32 & 64 bits). Included in the EdiSDF package.
EdiSDF : Visualisation, management and editing of SDF files. (Windows 32 & 64 bits)
QSPR ModelBuilder : Development and validation of MLR models based on ISIDA descriptors. (Windows 32 & 64 bits)
ModelAnalyzer : Program to analyze Classification and Regression models. (Linux, Windows, MacOS Yosemite)
ISIDA/ColorAtom : Tool for models interpretation. (Linux command line)
GTM : Generation of GTM (Generative Topographic Maps) models and related regression and classification models.
(to request an evaluation version, please contact Dr. F. Bonachera)
SOMView : Visualization and analysis of Kohonen maps of chemical spaces. (Linux command line and graphical user interface versions, Windows graphical user interface + examples)
ISIDA/S4MPLE : Conformational sampling and flexible docking. (x86_64 single-CPU version)
KNIME Workflows : KNIME QSAR/QSPR modelling workflows
If you wish to use one or more of our tools, please fill the form below :