GGAS2SN: Gated Graph and SmilesToSeq Network for Solubility Prediction.

Abstract

Aqueous solubility is a critical physicochemical property of drug discovery. Solubility is a key issue in pharmaceutical development because it can limit a drug's absorption capacity. Accurate solubility prediction is crucial for pharmacological, environmental, and drug development studies. This research introduces a novel method for solubility prediction by combining gated graph neural networks (GGNNs) and graph attention neural networks (GATs) with Smiles2Seq encoding. Our methodology involves converting chemical compounds into graph structures with nodes representing atoms and edges indicating chemical bonds. These graphs are then processed by using a specialized graph neural network (GNN) architecture. Incorporating attention mechanisms into GNN allows for capturing subtle structural dependencies, fostering improved solubility predictions. Furthermore, we utilized the Smiles2Seq encoding technique to bridge the semantic gap between molecular structures and their textual representations. Smiles2Seq seamlessly converts chemical notations into numeric sequences, facilitating the efficient transfer of information into our model. We demonstrate the efficacy of our approach through comprehensive experiments on benchmark solubility data sets, showcasing superior predictive performance compared to traditional methods. Our model outperforms existing solubility prediction models and provides interpretable insights into the molecular features driving solubility behavior. This research signifies an important advancement in solubility prediction, offering potent tools for drug discovery, formulation development, and environmental assessments. The fusion of GGNN and Smiles2Seq encoding establishes a robust framework for accurately forecasting solubility across various chemical compounds, fostering innovation in various domains reliant on solubility data.