In recent research on the formulation prediction of oral dissolving drugs, deep learning models with significantly improved performance compared to machine learning models were proposed. However, the performance degradation due to limitations of an imbalanced dataset with a small size and inefficient neural network structure has still not been resolved. Therefore, we propose new deep learning-based prediction models that maximize the prediction performance for disintegration time of oral fast disintegrating films (OFDF) and cumulative dissolution profiles of sustained-release matrix tablets (SRMT). In the case of OFDF, we use principal component analysis (PCA) to reduce the dimensionality of the dataset, thereby improving the prediction performance and reducing the training time. In the case of SRMT, the Wasserstein generative adversarial network (WGAN), a neural network-based generative model, is used to overcome the limitation of performance improvement due to the lack of experimental data. To the best of our knowledge, this is the first work that utilizes WGAN for pharmaceutical formulation prediction. Experimental results show that the proposed methods have superior performance than the existing methods for all the performance metrics considered.

Drug–phospholipid complexing is a promising formulation technology for improving the low bioavailability of active pharmaceutical ingredients (APIs). However, identifying whether phospholipid and candidate drug can form a complex through in vitro tests can be costly and time-consuming due to the physicochemical properties and experimental environment. In a previous study, the authors developed seven machine learning models to predict drug–phospholipid complex formation, and the lightGBM model demonstrated the best performance. However, the previous study was unable to sufficiently address the degradation of test performance caused by the small size of the training data with class imbalance, and it had the limitation of considering only machine learning techniques. To overcome these limitations, we propose a new deep learning-based prediction model that employs variational autoencoder (VAE) and principal component analysis (PCA) techniques to improve prediction performance. The model uses a multi-layer one-dimensional convolutional neural network (CNN) with a skip connection to effectively capture the complex relationship between drugs and lipid molecules. The computer simulation results demonstrate that our proposed model performs better than the previous model in all performance metrics.