How Do You Build and Validate 1500 Models and What Can You Learn from Them? An Automated and Reproducible System for Building Predictive Models for Bioassay Data
Landrum, Greg|Rotonde
Machine Learning of Partial Charges From QM Calculations and the Application in Fixed-Charge Force Fields and Cheminformatics
Riniker, Sereina 
|Rotonde
Artificial Intelligence for Predicting Molecular Electrostatic Potentials (ESPs): A Step Towards Developing ESP-guided Knowledge-based Scoring Functions
Rathi, Prakash Chandra|Rotonde
Next-Generation MD-QSAR Models of Dynamic Kinase-Inhibitor Interactions Based on Machine Learning and Molecular Dynamics
Fourches, Denis |Rotonde
Automated Selectivity Inversion of Kinase Inhibitors
Fulle, Simone |Rotonde
Multivariate Regression with Left-censored Data – Efficient Use of Incompletely Measured Bioactivity Data for Predictive Modelling
Baumann, Knut |Rotonde