Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR

Bioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data sets

Improving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS data†

Current Trends in Drug Sensitivity Prediction

Improved Chemical Structure-Activity Modeling Through Data Augmentation.

How Consistent are Publicly Reported Cytotoxicity Data? Large‐Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements

Improved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel

Chemically Aware Model Builder (camb): An R package for property and bioactivity modelling of small molecules

Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets

Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information