Navigating the Complexity: Comparative Assessment of Machine Learning Approaches for Log S Prediction
Imane Aitouhanni, Amine A. Berqia · 2024
In the pursuit of accurate predictions and insights into biological phenomena, machine learning techniques have emerged as powerful tools. This study presents a comparative assessment of machine learning algorithms for$\log S$prediction, a crucial parameter in pharmaceutical research, across diverse datasets. Leveraging Random Forest and Neural Network models, we navigated the complexity of$\log S$estimation and uncovered valuable insights. Our findings highlight the significance of advanced predictive models in surpassing traditional methods, with a remarkable Root Mean Squared Error (RMSE) of 0.006. Through rigorous evaluation and comparison, we unveil the potential of machine learning in decoding complex biological data, paving the way for enhanced drug discovery and development.