Computational Medicine Laboratory - KIT
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EC_Coupling
EC_Coupling PublicCombination of mechanical (land 2017) model and electrical (Ohara-Rudy 2011) to simulate EC Coupling
Jupyter Notebook 1
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MultiConcGPU-pospro-naver
MultiConcGPU-pospro-naver PublicForked from kit-cml/MultiConcGPU-pospro
Stable version of multi concentration GPU (post processing only)(naver)
C++ 1
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QSAR-Consensus-Systemic_Local_Toxicity
QSAR-Consensus-Systemic_Local_Toxicity PublicDevelopment of a Consensus-Based QSAR Models for Enhanced Multi-Endpoint Prediction of Systemic and Local Toxicities
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gpu_code_ground_up
gpu_code_ground_up Publiccell model simulation using GPU parallelisation but everything in one file
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DrugSimulationGPU
DrugSimulationGPU PublicSimulate drug effect to get each component using GPU parallelisation
C++
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Repositories
- QSAR-consensus-framework-study Public
This repository provides curated chemical datasets for multiple toxicity endpoints, including training, test, and external validation splits with SMILES and toxicity labels. It also includes the full QSAR modeling and evaluation pipeline, ensuring transparency and reproducibility of the study results.
kit-cml/QSAR-consensus-framework-study’s past year of commit activity - DrugSimulation Public
kit-cml/DrugSimulation’s past year of commit activity - CardiovascularDigitalTwin Public
kit-cml/CardiovascularDigitalTwin’s past year of commit activity - ToxCML-Hybrid-qRASAR-framework Public
This study presents ToxCML, a large-scale hybrid q-RASAR platform that integrates consensus QSAR and consensus read-across to predict 18 toxicity endpoints for 53,378 chemicals with high accuracy and transparent applicability-domain analysis, supporting broad toxicity screening and hazard prioritization.
kit-cml/ToxCML-Hybrid-qRASAR-framework’s past year of commit activity - QSAR-Consensus-Systemic_Local_Toxicity Public
Development of a Consensus-Based QSAR Models for Enhanced Multi-Endpoint Prediction of Systemic and Local Toxicities
kit-cml/QSAR-Consensus-Systemic_Local_Toxicity’s past year of commit activity
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