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Molecular Docking with Ligand Attached Water Molecules

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What this work says

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

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The particle concept: placing discrete water molecules during protein-ligand docking predictions

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Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking

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Nucleoside binding site ofHerpes simplex type 1 thymidine kinase analyzed by X-ray crystallography

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Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors

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SuperStar: A Knowledge-based Approach for Identifying Interaction Sites in Proteins

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Hydration in drug design. 1. Multiple hydrogen-bonding features of water molecules in mediating protein-ligand interactions

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Mass spectrometric and thermodynamic studies reveal the role of water molecules in complexes formed between SH2 domains and tyrosyl phosphopeptides

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Ligand−Protein Docking with Water Molecules

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Ligand−Protein Cross-Docking with Water Molecules

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Water as an Active Constituent in Cell Biology

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Classification of Water Molecules in Protein Binding Sites

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Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding

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Ordered Water and Ligand Mobility in the HIV-1 Integrase-5CITEP Complex: A Molecular Dynamics Study

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Surflex: Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine

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Modeling Water Molecules in Protein−Ligand Docking Using GOLD

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MolDock: A New Technique for High-Accuracy Molecular Docking

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

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Modeling Cyclooxygenase Inhibition. Implication of Active Site Hydration on the Selectivity of Ketoprofen Analogues

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The orientation of N-H...O=C and N-H...N hydrogen bonds in biological systems: How good is a point charge as a model for a hydrogen bonding atom?

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Virtual screening of chemical libraries

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Announcing the worldwide Protein Data Bank

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Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding

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Functional role of internal water molecules in rhodopsin revealed by x-ray crystallography

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The Protein Data Bank

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Modelling of solvent positions around polar groups in proteins

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The Entropic Cost of Bound Water in Crystals and Biomolecules

inferredcites →https://doi.org/10.1146/annurev.biophys.35.040405.102134openalex-snapshot

WATER MEDIATION IN PROTEIN FOLDING AND MOLECULAR RECOGNITION

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STRUCTURE-BASED DRUG DESIGN:Computational Advances

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