At User: Alžbeta Türková


Name: Alžbeta Türková

Joined: Wednesday 25 July 2018 11:01:48 (UTC)

Last seen: Monday 10 December 2018 13:55:20 (UTC)

Email (public): alzbeta.turkova [at]


Location: Vienna, Austria

Alžbeta Türková has been credited 3 times

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PhD. candidate in Pharmacoinformatics

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Integrative Data Mining | Structure-based Drug Design | Molecular Dynamics & Monte Carlo simulations | Free Energy Calculations | Soft Matter | Quantum Mechanics | Structural Bioinformatics

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

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)

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)

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

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