TargetDiff

Papers using or citing this model 3

• Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets 369 citations · 2022 · International Conference on Machine Learning · arXiv

  Deep generative models have achieved tremendous success in designing novel drug molecules in recent years. A new thread of works have shown the great potential in advancing the specificity and success rate of in silico drug design by...

• A 3D Generative Model for Structure-Based Drug Design 308 citations · 2022 · Neural Information Processing Systems · arXiv

  We study a fundamental problem in structure-based drug design -- generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods...

• Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models 197 citations · 2021 · Chemical Science · arXiv

  The goal of structure-based drug discovery is to find small molecules that bind to a given target protein. Deep learning has been used to generate drug-like molecules with certain cheminformatic properties, but has not yet been applied...