This README.txt file was generated on <2024-06-07> by <Fernando Escobar>

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GENERAL INFORMATION
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Title of Dataset: <Experimentally Validated Modeling of Dynamic Drug-HERG Channel Interactions Reproducing the Binding Mechanisms and its Importance in Action Potential Durationtion [Dataset]>
                  

Author Information <Para cada autor se debe poner el nombre, afiliación, dirección, email y ORCID>

	Principal Investigator:<Lucía Romero, Universitat Politècnica de València, Camí de Vera S/N 46022 Valencia, lromero@ci2b.upv.es, 0000-0003-4605-8630>
	Associate or Co-investigator: <Fernando Escobar, Universitat Politècnica de València, Camí de Vera S/N 46022 Valencia, fescobar@ci2b.upv.es, 0000-0001-7602-447X>
	Associate or Co-investigator: <Javier Saiz, Universitat Politècnica de València, Camí de Vera S/N 46022 Valencia, jsaiz@ci2b.upv.es, 0000-0002-9850-0825>
	Associate or Co-investigator: <Julio Gomis-Tena, Universitat Politècnica de València, Camí de Vera S/N 46022 Valencia, jgomiste@eln.upv.es,  0000-0002-1309-2368>
	Associate or Co-investigator: <Soren Friis, Nanion Technologies, Ganghoferstraße 70a, 80339 München, Alemania, soren.friis@nanion.de>
	Associate or Co-investigator: <Nina Brinkwirth, Nanion Technologies, Ganghoferstraße 70a, 80339 München, Alemania, nina.brinkwirth@nanion.de>
	Associate or Co-investigator: <Nouran Adly, Nanion Technologies, Ganghoferstraße 70a, 80339 München, Alemania, nouran.adly@nanion.de>
	Associate or Co-investigator: <Sonja Stoelzle-Feix, Nanion Technologies, Ganghoferstraße 70a, 80339 München, Alemania, sonja.stoelzle-feix@nanion.de>


Date of data collection: <2022-09-15>

Geographic location of data collection: <Copenhague, Denmark, 55.67967921994078, 12.542089277297338> 

Information about funding sources or sponsorship that supported the collection of the data: 
	<MUI, Formación de Profesorado Universitario, FPU19/02200>
	<MCIN/AEI/ERDF/EU, PID2022-140553OB-C41 10.13039/5011100011033>
	<EU H2020, SimCardioTest, 101016496>
	<GVA, PROMETEO, 2020/043>

General description: <hERG channel data from voltage clamp experiments using the CiPA initiative compounds and three voltage clamp protocols>

Keywords: <hERG Blockers, CiPA, Mathematical Models, binding mechanism, Automated Patch Clamp.>


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SHARING/ACCESS INFORMATION
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Open Access to data: <Open>

Date end Embargo: <No data of embargo>

Licenses/restrictions placed on the data, or limitations of reuse: <license CC-by>

Citation for and links to publications that cite or use the data: <Escobar et al. (2024). Experimentally validated modeling of dynamic drug-hERG channel interactions reproducing the binding mechanisms and its importance in action potential duration. Computer methods and programs in biomedicine, 254, 108293. DOI: 10.1016/j.cmpb.2024.108293.>

Links/relationships to previous or related data sets: <No related data sets>

Links to other publicly accessible locations of the data: <No other location for the data available>



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DATA & FILE OVERVIEW
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File list: 
	<Folder Experimental Data Escobat et al. 2024, contains the subfolders with the data>
	<Folder COMPOUND (inside Experimental Data Escobat et al. 2024), contains the data for the expecific COMPOUND>
	<Folder P0, P40, P80 (inside COMPOUND), contains the data for each voltage clamp protocol>
	<Folder P[0,40,80]_X.X.X (inside previous folder) contains the files with the raw data>
	<File P[0,40,80]_X.X.X.json (inside previous folder) contains the raw data for the COMPOUND and protocol>

Relationship between files: <There is no relationship between json files, each file corresponds to one independent experiment>

Type of version of the dataset: <raw data>

Total size: <7.84 GB>



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METHODOLOGICAL INFORMATION
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Description of methods used for collection/generation of data: <Data obtained with a high throughput platform SyncroPatch 384 from Nanion Technologies (Munich, Germany) and HEK cells with stable human ether-a-go-go (hERG) channel expression>

Methods for processing the data: <Data is accesible in the form of raw data in the json files>

Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers:

Standards and calibration information, if appropriate:

Environmental/experimental conditions:
<The internal solution contained 10NaCl, 110 KF, 10 KCl, 10 HEPES and 10 EGTA and the chip was filled with three solutions, first with a solution containing 140 NaCL, 10 HEPES and 4 KCl, then a seal enhancer containing 60 NMDG, 10 HEPES, 4 KCl, 10 Ca2Cl and 1 Mg2Cl was added to increase the quality of the measurements, finally a reference solution containing 60 NMDG, 10 HEPES, 4 KCl, 2 Ca2Cl and 1 Mg2Cl was added. pH was adjusted to 7.4. All experiments were carried out at room temperature, controlled through air conditioning at 22ºC.>

Describe any quality-assurance procedures performed on the data: The data is presented as raw data



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DATA-SPECIFIC INFORMATION <>
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Number of variables:

Number of cases/rows: 

Variable list, defining any abbreviations, units of measure, codes or symbols used:
   
Missing data codes:

Specialized formats or other abbreviations used: