Theses and Dissertations

Date of Award


Document Type


Degree Name

Master of Science (MS)


Computer Science

First Advisor

Dr. Dongchul Kim

Second Advisor

Dr. Erik Enriquez

Third Advisor

Dr. Emmett Tomai


Despite advances in drug research and development, there are few and ineffective treatments for a variety of diseases. Virtual screening can drastically reduce costs and accelerate the drug discovery process. Binding site identification is one of the initial and most important steps in structure-based virtual screening. Identifying and defining protein cavities that are likely to bind to a small compound is the objective of this task. In this research, we propose four different convolutional neural networks for predicting ligand-binding sites in proteins. A parallel optimized data pipeline is created to enable faster training of these neural network models on minimal hardware. The effectiveness of each method is assessed on well-established ligand binding site datasets. It is then compared with the state-of-the-art and widely used methods for ligand binding site identification. The result shows that our methods outperform most of the other methods and are comparable to the state-of-the-art methods.


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