David S. Goodsell

Research topics

• Computational Drug Discovery Methods · 2 papers
• HIV Research and Treatment · 1 paper
• HIV/AIDS drug development and treatment · 1 paper
• Protein Structure and Dynamics · 1 paper
• Click Chemistry and Applications · 1 paper

Frequent co-authors

• Garrett M. Morris · 2 papers
• Ruth Huey · 2 papers
• Richard K. Belew · 2 papers
• Arthur J. Olson · 2 papers
• William Lindstrom · 1 paper
• Michel F. Sanner · 1 paper
• Robert S. Halliday · 1 paper
• William E. Hart · 1 paper

Papers

1. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibilityJournal of Computational Chemistry · 2009 · 26,013 citations

   We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand-protein complexes and a cross-docking experiment…

2. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy functionJournal of Computational Chemistry · 1998 · 10,968 citations

   A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the free energy change upon binding. Interestingly, this…