At User: Alzbeta Tuerkova

4501?size=160x160

Name: Alzbeta Tuerkova

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

Last seen: Thursday 16 April 2020 06:31:16 (UTC)

Email (public): alzbeta.tuerkova [at] univie.ac.at

Website: https://www.researchgate.net/profile/Alzbeta_Tuerkova

Location: Vienna, Austria

Alzbeta Tuerkova has been credited 3 times

Alzbeta Tuerkova has an average rating of:

0.0 / 5

(0 ratings in total)

for their items

PhD. candidate in Pharmacoinformatics


Other contact details:

Not specified

Interests:

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

Field/Industry: Not specified

Occupation/Role(s): Not specified

Organisation(s):

Not specified
 

Note: some items may not be visible to you, due to viewing permissions.

Workflow

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 Alzbeta Tuerkova

Workflow

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 Alzbeta Tuerkova User Barbara Zdrazil

Workflow

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 Alzbeta Tuerkova User Barbara Zdrazil

What is this?

Linked Data

Non-Information Resource URI:


Alternative Formats

HTML
RDF
XML