|alvaDesc is the next generation tool for the calculation of molecular descriptors and molecular fingerprints. It calculates a comprehensive collection of more than 5000 molecular descriptors (0D, 1D, 2D, 3D molecular descriptors). It can also calculate both MACCS166 fingerprint and a customisable version of hashed molecular fingerprint (Extended Connectivity Fingerprint and Path Fingerprint).
||We provide software products and targeted consulting to reduce the gap between science and IT. Our expertise is in chemoinformatics, molecular modelling and data science. We aim to bring the most advanced techniques to solve our customers’ problems.
||BMFpred is a graphical tool implementing a QSAR approach to predict the laboratory-based fish Biomagnification Factor (BMF) of chemicals as 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”