Understanding protein-ligand binding affinity is crucial for drug discovery, enabling the identification of promising drug candidates efficiently. We introduce PLAPT, a novel model leveraging transfer learning from pre-trained transformers like ProtBERT and ChemBERTa to predict binding affinities with high accuracy. Our method processes one-dimensional protein and ligand sequences, leveraging a branching neural network architecture for feature integration and affinity estimation. We demonstrate PLAPT's superior performance through validation on multiple datasets, achieving state-of-the-art results while requiring significantly less computational resources for training compared to existing models. Our findings indicate that PLAPT offers a highly effective and accessible approach for accelerating drug discovery efforts.
This project was conducted in part using Wolfram Language, which was granted as a component of the Wolfram Emerging Leaders Program.