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Blind docking of pharmaceutically relevant compounds using RosettaLigand

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Protein–ligand docking: Current status and future challenges

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ROSETTALIGAND: Protein–small molecule docking with full side‐chain flexibility

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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

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A geometric approach to macromolecule-ligand interactions

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RosettaLigand Docking with Full Ligand and Receptor Flexibility

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A Critical Assessment of Docking Programs and Scoring Functions

inferredcites →https://doi.org/10.1021/jm060999mopenalex-snapshot

Prediction of Protein−Ligand Interactions. Docking and Scoring: Successes and Gaps

inferredcites →https://doi.org/10.1021/jm061277yopenalex-snapshot

Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance

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Target Flexibility: An Emerging Consideration in Drug Discovery and Design

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The Protein Data Bank

inferredcites →https://doi.org/10.1146/annurev.biochem.77.062906.171838openalex-snapshot

Macromolecular Modeling with Rosetta

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Allosteric Proteins and Drug Discovery

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Improved Stability and Half‐Life of Fluorinated Phosphotriesterase Using Rosetta

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6,7-Dichloro-1H-indole-2,3-dione-3-oxime functions as a superagonist for the intermediate-conductance Ca2+-activated K+ channel KCa3.1

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Protein flexibility in docking and surface mapping

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Adaptive BP-Dock: An Induced Fit Docking Approach for Full Receptor Flexibility

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Predictive Power of Different Types of Experimental Restraints in Small Molecule Docking: A Review

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BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping

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Accounting for Conformational Variability in Protein–Ligand Docking with NMR-Guided Rescoring

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Structural mechanism underlying capsaicin binding and activation of the TRPV1 ion channel

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