Previous software developments
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eTOXlab
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A flexible modeling framework, supporting of a wide variety of machine learning methods. The source code can be downloaded from our GitHub site, but here you will find it installed in a self-contained VM that we call “envoy” |
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ADAN
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R implementation of ADAN, an applicability-domain and reliability-index method developed ad-hoc for toxicity-related predictive models |
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Pentacle
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A revolutionary tool for generating and handling Grid INdependent Descriptors |
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SHOP
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A fragment-based scaffold hopping tool able to generate synthetically accessible derivatives starting from a template ligand or a ligand-receptor complex |
