Daniel T. Mainz
D. E. Shaw Research
2 papers in the Anchorcite directory, published between 2004 and 2006, cited 17,243 times in total.
ORCID profileResearch topics
- Computational Drug Discovery Methods · 2 papers
- Protein Structure and Dynamics · 2 papers
- Click Chemistry and Applications · 1 paper
- Receptor Mechanisms and Signaling · 1 paper
Frequent co-authors
- Richard A. Friesner · 2 papers
- Robert B. Murphy · 2 papers
- Thomas A. Halgren · 2 papers
- Matthew P. Repasky · 2 papers
- Jay L. Banks · 1 paper
- Jasna J. Klicic · 1 paper
- Eric H. Knoll · 1 paper
- Mee Y. Shelley · 1 paper
Papers
- Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking AccuracyJournal of Medicinal Chemistry · 2004 · 10,203 citations
Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked ligand. In this search, an initial rough positioning…
- Extra Precision Glide: Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand ComplexesJournal of Medicinal Chemistry · 2006 · 7,040 citations
A novel scoring function to estimate protein-ligand binding affinities has been developed and implemented as the Glide 4.0 XP scoring function and docking protocol. In addition to unique water desolvation energy terms, protein-ligand structural motifs leading to enhanced binding affinity…
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