OpenFE 2024 Industry Benchmarking Project, Results from merck set; shp2. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/IndustryBench
For the purpose of developing new drugs and repositioning existing ones, accurate drug-target affinity (DTA) prediction is essential. While graph neural networks are frequently utilized for DTA predic
Efficient and effective drug-target binding affinity (DTBA) prediction is a challenging task due to the limited computational resources in practical applications and is a crucial basis for drug screen
