Additional file 4 of “DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases

Name: Additional file 4 of “DompeKeys”: a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases
Creator: Vistoli, Giulio; Stouten, Pieter F. W.; Manelfi, Candida; Tazzari, Valerio; Pedretti, Alessandro; Beccari, Andrea Rosario; Lunghini, Filippo; Cerchia, Carmen; Fava, Anna
Published: 2024-08-14 00:00:00
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Figshare2024-08-14 更新2026-04-08 收录

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https://springernature.figshare.com/articles/dataset/Additional_file_4_of_DompeKeys_a_set_of_novel_substructure-based_descriptors_for_efficient_chemical_space_mapping_development_and_structural_interpretation_of_machine_learning_models_and_indexing_of_large_databases/26685093/1

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资源简介：

Additional file 4: Knime protocol for DK calculation.

提供机构：

Vistoli, Giulio; Stouten, Pieter F. W.; Manelfi, Candida; Tazzari, Valerio; Pedretti, Alessandro; Beccari, Andrea Rosario; Lunghini, Filippo; Cerchia, Carmen; Fava, Anna

创建时间：

2024-08-14