# Antimicrobial Activity Classification of Imidazolium Derivatives Predicted by Artificial Neural Networks

## TL;DR

This study uses artificial neural networks to predict the antimicrobial activity of imidazolium compounds against Klebsiella pneumoniae before they are synthesized.

## Contribution

The study introduces a robust MLP model with PCA for accurate antimicrobial activity classification of imidazolium chlorides.

## Key findings

- The MLP model achieved 90% classification accuracy using PCA-reduced molecular descriptors.
- CART and PCA effectively reduced input variables without significant information loss.
- High sensitivity and specificity confirmed the model's strong predictive performance.

## Abstract

This study assesses the Multilayer Perceptron (MLP) neural network, complemented by other Machine Learning techniques (CART, PCA), in predicting the antimicrobial activity of 140 newly designed imidazolium chlorides against Klebsiella pneumoniae before synthesis. Emphasis is on leveraging molecular properties for predictive analysis.

Classification and regression decision trees (CART) identified the top 200 predictive molecular descriptors. Principal Component Analysis (PCA) reduced these descriptors to 5 components, retaining 99.57% of raw data information. Antimicrobial activity, categorized as high or low, was based on experimentally proven minimal inhibitory concentration (MIC), with a cut-point at MIC = 0.856 mol/L. A 12-fold cross-validation trained the MLP (architecture 5-12-2 with 5 Principal Components).

The MLP exhibited commendable performance, achieving almost 90% correct classifications across learning, validation, and test sets, outperforming models without PCA dimension reduction. Key metrics, including accuracy (0.907), sensitivity (0.905), specificity (0.909), and precision (0.891), were notably high. These results highlight the MLP model's efficacy with PCA as a high-quality classifier for determining antimicrobial activity.

The study concludes that the MLP neural network, along with CART and PCA, is a robust tool for predicting the antimicrobial activity class of imidazolium chlorides against Klebsiella pneumoniae. CART and PCA, used in this study, allowed input variable reduction without significant information loss. High classification accuracy and associated metrics affirm the method’s potential utility in pre-synthesis assessments, offering valuable insights for antimicrobial compound design.

The online version contains supplementary material available at 10.1007/s11095-024-03699-x.