An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models.

ABSTRACT: Protein-ligand binding affinity is a key pharmacodynamic endpoint in drug discovery. Sole reliance on experimental design, make, and test cycles is costly and time consuming, providing an opportunity for computational methods to assist. Herein, we present results comparing random forest and feed-forward neural network proteochemometric models for their ability to predict pIC50 measurements for held out generic Bemis-Murcko scaffolds. In addition, we assess the ability of conformal prediction to provide calibrated prediction intervals in both a retrospective and semi-prospective test using the recently released Grand Challenge 4 data set as an external test set. In total, random forest and deep neural network proteochemometric models show quality retrospective performance but suffer in the

SUBMITTER: Parks C 

PROVIDER: S-EPMC7328444 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature