Here you can download in Silico models (QSAR and read across) for specific properties, or programs to build up your own model
The software, freely available, has been designed taking into account the level of safety, the functional uses and a similarity algorithm as cornerstones of the architecture.
The software, freely available, has been designed in line with the regulatory framework for plastics FCM (Regulation EU No 10/2011)
The models have been developed by the group of Prof. Wei Shi, University of Nanjing.
The models have been developed by the Jadavpur University, in the team coordinated by Prof Kunal Roy.
The German Federal Ministry for the Environment, Nature Conservation, Building and Nuclear Safety recently funded a new project, called JANUS (FKZ 3716 65 4140), to prioritize and screen substances, considering PBT (persistent, bioaccumulative and toxic), CMR (carcinogenic, mutagenic and reprotoxic) sustances, as well as chemicals supposed to be endocrine disruptors. A consortium of three partners, Istituto di Ricerche Farmacologiche Mario Negri, Kode and KnowledgeMiner, will develop a platform within the JANUS project. JANUS further expands the previous prioritization project for PBT, called PROMETHEUS
SARpy breaks the chemical structures of the compounds in the training set into fragments of a desired size, and it identifies fragments related to the target property. It then also shows the fragments related to the effect. Inhibiting conditions are identified which prevent the appearance of the effect, even in presence of the active fragment. The system uses SMILES in the canonical form. It allows choice in building more conservative or more accurate models.
ToxDelta is a program which identifies the differences between two substances, and if these differences are related an increase or decrease of the effect. It nicely complements ToxRead. While ToxRead identifies the similar compounds and the common structural alerts between the target and similar compound, ToxDelta keeps into account the differences, and thus the dissimilarity features.
A preliminary BETA version is available for download.
CORAL breaks the chemical structures of the compounds in the training set into small components (SMILES attributes), based on the SMILES structure in the canonical form. The set of compounds are split into a subtraining set, a calibration set and a test set, in order to avoid overtraining. The inclusion of parameters such as the number of epochs, and rare SMILES attributes, enables the optimisation of the model.