The most used application for calculation of molecular descriptors.
High-speed screening of compound-protein interactions, using Chemical Genomics-Based Virtual Screening (CGBVS).
De novo compound design system utilizing optimization algorithms.
Free and Open Source Products:
DRAGON extension for KNIME
Extension that allows to use Dragon 7.0 inside the analytics platform KNIME for the calculation of molecular descriptors and fingerprints.
Open source platform with several eco-toxicological QSAR models, such as carcinogenicity, mutagenicity (Ames test), fish toxicity, BCF, persistence, LogP and many more.
VEGA extension for KNIME
Extension that allows to use VEGA predictive models inside the analytics platform KNIME.
Open source application that helps the expert in performing a read-across analysis, actually on the available end points of mutagenicity (Ames test) and BCF.
Free standalone application, developed with VEGA platform libraries, for visualizing and managing a dataset of molecules. It allows to load SMILES and SDF file, normalize and depict the structures, perform SMARTS matching.
Free standalone application, developed with VEGA platform libraries, that performs the analysis of a given dataset of molecules on the basis of a set of relevant chemical features (functional groups and atom centered fragments).