In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis) software to perform virtual screening of large databases of compounds and reactions and to assess some ADME/Tox properties. ISIDA represents an ensemble of tools allowing users to store, search and analyze the data, to perform similarity searches in large databases of molecules and reactions, to build and validate QSAR models, and to generate and screen virtual combinatorial libraries. It uses its own descriptors (substructural molecular fragments and fuzzy pharmacophore triplets). Workflow can be easily organized by combining different ISIDA modules. Several examples of ISIDA applications (similarity search of potent benzodiazepine ligands with FPT, QSAR modeling of aqueous solubility, aquatic toxicity, tissue-air partition coefficients, anti-HIV activity, and screening of the “Chimiotheque Nationale” Database), are discussed. Particular attention is paid to mining reaction databases using Condensed Reaction Graphs approach.
Keywords: QSAR, ISIDA, ASNN, multi-task Learning, substructural molecular fragments, fuzzy pharmacophore triplets, condensed reaction graphs, ADME/Tox, aqueous solubility, aquatic toxicity