BCrystal: an interpretable sequence-based protein crystallization predictor.

ABSTRACT:

Motivation

X-ray crystallography has facilitated the majority of protein structures determined to date. Sequence-based predictors that can accurately estimate protein crystallization propensities would be highly beneficial to overcome the high expenditure, large attrition rate, and to reduce the trial-and-error settings required for crystallization.

Results

In this study, we present a novel model, BCrystal, which uses an optimized gradient boosting machine (XGBoost) on sequence, structural and physio-chemical features extracted from the proteins of interest. BCrystal also provides explanations, highlighting the most important features for the predicted crystallization propensity of an individual protein using the SHAP algorithm. On three independent test sets, BCrystal outpe

SUBMITTER: Elbasir A 

PROVIDER: S-EPMC7523644 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature