2024
DOI: 10.1021/acs.jctc.4c00406
|View full text |Cite
|
Sign up to set email alerts
|

Machine Learning Prediction of Small Molecule Accumulation in Escherichia Coli Enhanced with Descriptor Statistics

Stefan Milenkovic,
Sara Boi,
Mariano Andrea Scorciapino
et al.

Abstract: Antibiotic resistance, particularly among Gram-negative bacteria, poses a significant healthcare challenge due to their ability to evade antibiotic action through various mechanisms. In this study, we explore the prediction of small molecule accumulation in Gram-negative bacteria by using machine learning techniques enhanced with statistical descriptors derived from molecular dynamics simulations. We begin by identifying a minimal set of molecular descriptors that maximize the model's predictive power while pr… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Publication Types

Select...

Relationship

0
0

Authors

Journals

citations
Cited by 0 publications
references
References 65 publications
0
0
0
Order By: Relevance

No citations

Set email alert for when this publication receives citations?