Thomas A. Halgren

Research topics

• Computational Drug Discovery Methods · 3 papers
• Protein Structure and Dynamics · 2 papers
• Receptor Mechanisms and Signaling · 2 papers
• Click Chemistry and Applications · 1 paper
• Monoclonal and Polyclonal Antibodies Research · 1 paper

Frequent co-authors

• Richard A. Friesner · 3 papers
• Robert B. Murphy · 3 papers
• Jay L. Banks · 2 papers
• Daniel T. Mainz · 2 papers
• Matthew P. Repasky · 2 papers
• Leah L. Frye · 2 papers
• Jasna J. Klicic · 1 paper
• Eric H. Knoll · 1 paper

Papers

1. 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…

2. 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…

3. Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database ScreeningJournal of Medicinal Chemistry · 2004 · 5,354 citations

   Glide's ability to identify active compounds in a database screen is characterized by applying Glide to a diverse set of nine protein receptors. In many cases, two, or even three, protein sites are employed to probe the sensitivity of the…