Alžbeta Türková's Workflows

Search filter terms
Filter by type
Filter by tag
Filter by licence
Results per page:
Sort by:
Showing 3 results. Use the filters on the left and the search box below to refine the results.

Workflow Integrative data mining of chemical compou... (1)

Thumb
This workflow downloads ligand data for hepatic Organic Anion Transporting Polypeptides (OATPs) from five different open sources (CHEMBL, Metrabase, USFC-FDA Transportal, IUPHAR, and Drugbank) in an semi-automatized fashion. This workflow can be adopted to any other ligand data showing an (in)activity against membrane transporter. If missing, structural file format is mapped via PubChem webservices. Pre-curated compounds are subjected to standardization procedure (Atkinson standardization scr...

Created: 2018-12-10 | Last updated: 2018-12-10

Credits: User Alžbeta Türková

Workflow Substructure querying | R-group decomposit... (1)

Thumb
This workflow creates maximum common substructure (MCS) out of the provided structures and then substructure mining using MCS as a structural query is performed. Obtained hits are then subjected to R-group decomposition to explore their functional groups. Optionally, physicochemical descriptors for individual functional groups can be calculated.

Created: 2018-10-25

Credits: User Alžbeta Türková User Barbara Zdrazil

Workflow Scaffold Analysis | Statistical analysis o... (1)

Thumb
This workflow performs an extraction and statistical analysis of Murcko scaffolds for compounds being active against (a) different target(s). Specifically, target-wise detection of Murcko Scaffolds in active versus inactive compounds, filtering steps by removing too generic scaffold (i.e., number of rings equals to one OR number of heteroatoms in a ring is zero or one), calculating the frequency of a particular scaffold which appears frequently in the active over inactive class, applying Fish...

Created: 2018-10-25

Credits: User Alžbeta Türková User Barbara Zdrazil

Results per page:
Sort by: