Integrating pharmacophore model and deep learning for activity prediction of molecules with BRCA1 gene.

ABSTRACT

In this paper, we propose a novel approach for predicting the activity/inactivity of molecules with the BRCA1 gene by combining pharmacophore modeling and deep learning techniques. Initially, we generated 3D pharmacophore fingerprints using a pharmacophore model, which captures the essential features and spatial arrangements critical for biological activity. These fingerprints served as informative representations of the molecular structures. Next, we employed deep learning algorithms to train a predictive model using the generated pharmacophore fingerprints. The deep learning model was designed to learn complex patterns and relationships between the pharmacophore features and the corresponding activity/inactivity labels of the molecules. By utilizing this integrated approach, we aimed to enhance the accuracy and efficiency of activity prediction. To validate the effectiveness of our approach, we conducted experiments using a dataset of known molecules with BRCA1 gene activity/inactivity from diverse sources. Our results demonstrated promising predictive performance, indicating the successful integration of pharmacophore modeling and deep learning. Furthermore, we utilized the trained model to predict the activity/inactivity of unknown molecules extracted from the ChEMBL database. The predictions obtained from the ChEMBL database were assessed and compared against experimentally determined values to evaluate the reliability and generalizability of our model. Overall, our proposed approach showcased significant potential in accurately predicting the activity/inactivity of molecules with the BRCA1 gene, thus enabling the identification of potential candidates for further investigation in drug discovery and development processes.