crossrefMachine Learning and Knowledge Extraction2024-03-11Cited by 2
Enhancing Docking Accuracy with PECAN2, a 3D Atomic Neural Network Trained without Co-Complex Crystal Structures
Heesung Shim, Jonathan E. Allen, W. F. Drew Bennett
Decades of drug development research have explored a vast chemical space for highly active compounds. The exponential growth of virtual libraries enables easy access to billions of synthesizable molecules. Computational modeling, particularly molecular docking, utilizes physics-b…