Molecular Embedding-Based Algorithm Selection in Protein-Ligand Docking
PositiveArtificial Intelligence
- A new algorithm selection system named MolAS has been introduced for protein-ligand docking, which predicts the performance of various docking algorithms using pretrained protein-ligand embeddings. This system has demonstrated up to a 15% improvement over the single-best solver and has significantly reduced the gap between the Virtual Best Solver and the single-best solver across multiple benchmarks.
- The development of MolAS is significant as it addresses the challenges of algorithm selection in docking processes, potentially enhancing the reliability and efficiency of computational drug discovery by providing a more tailored approach to algorithm performance based on specific contexts.
— via World Pulse Now AI Editorial System
