A repository of estimates from over 70 (Q)SAR models for 166,072 chemicalsĬhemical Properties Estimation Software System is not a single piece of software, but comprises several different modules. Optimising both potency and cell permeability and use OOMMPPAA to highlight nuanced and cross-series SARĪn open source modeling framework for implementing predictive models in production environmentsĭanish (Q)SAR Database. Moreover, the researcher can use CheS-Mapper to inspect how the (Q)SAR model predicts activity cliffsĪn Open-Source Platform for QSAR/QSPR Analysis (ADMET)Īn Online Scientific Workflow System for Virtual ScreeningĪ tool to aid directed synthesis by the combined analysis of activity and structural data. It reveals, if the endpoint is modeled too specific or too generic and highlights common properties of misclassified compounds. VIDEAN Visual and Interactive Descriptor AnalysisĪ web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions (molecular descriptors)ĬheS-Mapper 2.0 for visual validation of (Q)SAR models Visual validation with CheS-Mapper enables analyzing (Q)SAR information in the data and indicates how this information is employed by the (Q)SAR model. 76 (Q)SAR models (ADMET, off targets, repositioning.)Ī wrapper feature selection tool based on a parallel genetic algorithm An Online Scientific Workflow System for Virtual Screening (granatum)Īn integrated web-based platform for molecular descriptor and fingerprint computationĪ QSAR web service that predicts chemical compounds and provides fragments to aid interpreting predictions.
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