Macs in Chemistry

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Alvascience

 

Just came across this.

Alvascience cheminformatics tools.

BMFpred is an easy-to-use software implementing the QSAR models described in “F. Grisoni, V.Consonni, M.Vighi (2018). Acceptable-by-design QSARs to predict the dietary biomagnification of organic chemicals in fish, Integrated Environmental Assessment and Management” to predict the laboratory-based fish Biomagnification Factor (BMF) of chemicals.

alvaDesc is the next generation tool for the calculation of a wide range of molecular descriptors and a number of molecular fingerprints. Specifically it calculates almost 4000 descriptors independent of 3-dimensional information such as constitutional, topological, phamacophore. It includes ETA and Atom-type E-state indices together with functional groups and fragment counts. Additionally, alvaDesc implements an extensive number of 3-dimensional descriptors such as 3D-autocorrelation, Weighted Holistic Invariant Molecular descriptors (WHIM) and GETAWAY.

alvaDesc_mac

Also available as a KNIME node, the alvaDesc KNIME Plugin contains three KNIME nodes:

  • Descriptor: calculates molecular descriptors
  • Fingerprint: calculates molecular fingerprints
  • Molecule Reader: reads standard molecule files and can be used as a source for the other two nodes (which are also compatible with KNIME standard molecule nodes)

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