Pinned Repositories
adduct_finder
Small script to detect potential metabolite adducts from metabolomics workflows
AIC_Finder
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
custom_gbm
JAX-based implementation of custom loss functions for LightGBM
GBM_Benchmarking
Scripts to reproduce the results of the paper "Practical guidelines for the use of Gradient Boosting for molecular property prediction".
gradient_boosting_CLF
Repository for reproducing the results presented in the paper "Tuning gradient boosting for imbalanced bioassay modelling".
MELLODDY-TUNER-2024
NP_Fingerprints
Scripts to calculate fingerprints and simiilarity matrices for natural product databases.
dahvida's Repositories
dahvida/NP_Fingerprints
Scripts to calculate fingerprints and simiilarity matrices for natural product databases.
dahvida/GBM_Benchmarking
Scripts to reproduce the results of the paper "Practical guidelines for the use of Gradient Boosting for molecular property prediction".
dahvida/AIC_Finder
Code and scripts to employ Minimum Variance Sampling Analysis (MVS-A) to find Assay Interfering Compounds (AIC) in High Throughput Screening data
dahvida/gradient_boosting_CLF
Repository for reproducing the results presented in the paper "Tuning gradient boosting for imbalanced bioassay modelling".
dahvida/custom_gbm
JAX-based implementation of custom loss functions for LightGBM
dahvida/adduct_finder
Small script to detect potential metabolite adducts from metabolomics workflows
dahvida/MELLODDY-TUNER-2024