This README.txt file was generated on 2023-05-09 by JORDI LLOPIS-LORENTE ------------------- GENERAL INFORMATION ------------------- Title of Dataset: Datasets associated to the paper "Combining pharmacokinetic and electrophysiological models for early prediction of drug-induced arrhythmogenicity" Author Information Principal Investigator: Jordi Llopis-Lorente; Centro de Investigación e Innovación en Bioingeniería (Ci2B), Universitat Politècnica de València; Valencia, Spain; jorllolo@etsii.upv.es; 0000-0002-3958-8062 Principal Investigator: Samuel Baroudi; ExactCure; Nice, France; s.baroudi@exactcure.com; 0009-0006-2941-9499 Associate or Co-investigator: Kévin Koloskoff; ExactCure; Nice, France; k.koloskoff@exactcure.com; 0000-0002-2892-9204 Associate or Co-investigator: Lucía Romero; Centro de Investigación e Innovación en Bioingeniería (Ci2B), Universitat Politècnica de València; Valencia, Spain; lromero@ci2b.upv.es; 0000-0003-4605-8630 Associate or Co-investigator: Maria Teresa Mora; Centro de Investigación e Innovación en Bioingeniería (Ci2B), Universitat Politècnica de València; Valencia, Spain; maitemora123@gmail.com; 0000-0002-8069-2486 Associate or Co-investigator: Matthieu Basset; ExactCure; Nice, France; m.basset@exactcure.com; 0000-0002-7015-6495 Associate or Co-investigator: Sylvain Benito; ExactCure; Nice, France; s.benito@exactcure.com; Associate or Co-investigator: Frederic Dayan; ExactCure; Nice, France; f.dayan@exactcure.com; Associate or Co-investigator: Javier Saiz; Centro de Investigación e Innovación en Bioingeniería (Ci2B), Universitat Politècnica de València; Valencia, Spain; jsaiz@ci2b.upv.es; 0000-0002-9850-0825 Associate or Co-investigator: Beatriz Trénor; Centro de Investigación e Innovación en Bioingeniería (Ci2B), Universitat Politècnica de València; Valencia, Spain; btrenor@eln.upv.es; 0000-0001-9166-6112 Date of data collection: 2023-03-29 Geographic location of data collection: Valencia, Spain (39º28'11" N - 0º22'38" O) Information about funding sources or sponsorship that supported the collection of the data: European Union's Horizon 2020, Research and Innovation Programme, SimCardioTest project, grant agreement No 101016496 Ministerio de Ciencia, Innovación y Universidades, Formación de Profesorado Universitario, grant reference: FPU18/01659 Dirección General de Política Científica de la Generalitat Valenciana, PROMETEO, 2020/043 General description:In the "Male-Female Population Generation" folder, the code used to generate the population of male and female models is available. In the "Drug Simulations" folder, the code is available to perform simulations of drugs in the different scenarios studied in the work of Llopis et al. Additionally, population scaling factors as well as pharmacological data used are also provided. Keywords: pharmacokinetic modeling, Torsade de Pointes, cardiac safety, population of models, sex-specific cardiotoxicity -------------------------- SHARING/ACCESS INFORMATION -------------------------- Open Access to data: Open Licenses/restrictions placed on the data, or limitations of reuse: CC BY-NC 3.0 Citation for and links to publications that cite or use the data: Llopis-Lorente et a. (2023). Combining pharmacokinetic and electrophysiological models for early prediction of drug-induced arrhythmogenicity. Computer Methods and Programs in Biomedicine -------------------- DATA & FILE OVERVIEW -------------------- File list: See /Male-Female Population Generation/Files description.docx and /Drug-Simulations/Files_description.docx for further details Type of version of the dataset: final version Total size: 283 KB -------------------------- METHODOLOGICAL INFORMATION -------------------------- Description of methods used for collection/generation of data: See the Methods Section of Llopis-Lorente et al. Combining pharmacokinetic and electrophysiological models for early prediction of drug-induced arrhythmogenicity Methods for processing the data: See the Methods Section of Llopis-Lorente et al. Combining pharmacokinetic and electrophysiological models for early prediction of drug-induced arrhythmogenicity Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: Excel, Matlab Describe any quality-assurance procedures performed on the data: Internal verification and validation steps were performed for PK model reported in the excel files (/Drug Simulations/Drug_scenarios/*) -------------------------- DATA-SPECIFIC INFORMATION -------------------------- "mRNAlevels.mat" Number of variables: 2 Number of cases/rows: 2 Variable list, defining any abbreviations, units of measure, codes or symbols used: "channel_mean": it contains the mean values of mRNA channel expression levels for males (first row) and females (second row). "channel_sd": it contains the standard deviation values of mRNA channel expression levels for males (first row) and females (second row). "factors_population.mat" Number of variables: 1 Number of cases/rows: 600 Variable list, defining any abbreviations, units of measure, codes or symbols used: It is a 600x12 matrix. Each row represents a model of the population, each column contains the scaling factor of each channel conductance. The first 300 rows refer to male models and rows 301-600 refer to female models. "[]_maxC_IC50.xlsx" (Excel files in /Drug Simulations/Drug_scenarios. All of them have the same structue) Number of variables: 10 Number of cases/rows: 4 Variable list, defining any abbreviations, units of measure, codes or symbols used: - Gender: 1=male; 2=female - FPC: free plasma concentrations. Units: nM - IC50IKr (nM): half maximal inhibitory concentration for IKr channel. Units: nM - hIKr: Hill coefficient for IKr channel. Units: dimensionless - IC50INa (nM): half maximal inhibitory concentration for INa channel. Units: nM - hINa: Hill coefficient for INa channel. Units: dimensionless - IC50INaL (nM): half maximal inhibitory concentration for INaL channel. Units: nM - hINaL: Hill coefficient for INaL channel. Units: dimensionless - IC50ICaL (nM): half maximal inhibitory concentration for ICaL channel. Units: nM - hICaL: Hill coefficient for ICaL channel. Units: dimensionless