Workflow
This directory contains 7 workflows.
W1_Data_acquisition_from_ChEMBL
W1_Data_acquisition_from_ChEMBL Information on compound structure, bioactivity and associated targets is organized in databases such as ChEMBL, PubChem, […]
W2_ADME_filter
W2_ADME_filter Not all compounds are suitable starting points for drug development due to undesirable pharmacokinetic properties, which for instance […]
W3_Unwanted_substructures
W3_Unwanted_substructures Compounds can contain unwanted substructures that may cause mutagenic, reactive, or other unfavorable pharmacokinetic effects […]
W4_Similarity_search
W4_Similarity_search In virtual screening (VS), compounds similar to known ligands of a target under investigation often build the starting point for […]
W5_Compound_clustering
W5_Compound_clustering Clustering can be used to identify groups of similar compounds, in order to pick a set of diverse compounds from these clusters […]
W6_Maximum_common_substructure
W6_Maximum_common_substructure In order to visualize shared scaffolds and thereby emphasize the extent and type of chemical similarities or differences […]
W7_Machine_learning
W7_Machine_learning With the continuously increasing amount of available compound, bioactivity and structural data, machine learning (ML) gained momentum […]