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Predicting Fragment Binding Poses Using a Combined MCSS MM-GBSA Approach

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

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New analytic approximation to the standard molecular volume definition and its application to generalized Born calculations
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Conformational studies on vancomycin using QUANTA/CHARMm
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Computational combinatorial ligand design: Application to human ?-thrombin
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4-Amino derivatives of the Hsp90 inhibitor CCT018159
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Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone
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Fragonomics: fragment-based drug discovery
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Identification of Substrate Binding Sites in Enzymes by Computational Solvent Mapping
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Recent advances in the development and application of implicit solvent models in biomolecule simulations
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Structural Analysis of NSAID Binding by Prostaglandin H2 Synthase: Time-Dependent and Time-Independent Inhibitors Elicit Identical Enzyme Conformations
inferredcites →https://doi.org/10.1021/ci700470copenalex-snapshot
Investigation of MM-PBSA Rescoring of Docking Poses
inferredcites →https://doi.org/10.1021/ci800004wopenalex-snapshot
MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization
inferredcites →https://doi.org/10.1021/ja905029topenalex-snapshot
Ligand Mapping on Protein Surfaces by the 3D-RISM Theory: Toward Computational Fragment-Based Drug Design
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Identification of Novel Inhibitors of Urokinase via NMR-Based Screening
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Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase
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A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
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Fragment-Based Drug Discovery
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Fragment-Based Lead Discovery Using X-ray Crystallography
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4-Aryl-1,2,3-triazole: A Novel Template for a Reversible Methionine Aminopeptidase 2 Inhibitor, Optimized To Inhibit Angiogenesis in Vivo
inferredcites →https://doi.org/10.1021/jm050568oopenalex-snapshot
Structural, Mutagenic, and Kinetic Analysis of the Binding of Substrates and Inhibitors of Human PhenylethanolamineN-Methyltransferase
inferredcites →https://doi.org/10.1021/jm050850vopenalex-snapshot
Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors
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Protein-Ligand Binding Affinity Predictions by Implicit Solvent Simulations: A Tool for Lead Optimization?
inferredcites →https://doi.org/10.1021/jm0611962openalex-snapshot
Application of Fragment Screening by X-ray Crystallography to β-Secretase
inferredcites →https://doi.org/10.1021/jm701385copenalex-snapshot
Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Heat Shock Protein 90
inferredcites →https://doi.org/10.1021/jm8000373openalex-snapshot
Recent Developments in Fragment-Based Drug Discovery
inferredcites →https://doi.org/10.1021/jm800562dopenalex-snapshot
Target Flexibility: An Emerging Consideration in Drug Discovery and Design
inferredcites →https://doi.org/10.1021/jm900357yopenalex-snapshot
Combining Hit Identification Strategies: Fragment-Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-d]pyrimidine Inhibitors of the Hsp90 Molecular Chaperone
inferredcites →https://doi.org/10.1021/jp952516oopenalex-snapshot
An Experimental Approach to Mapping the Binding Surfaces of Crystalline Proteins
inferredcites →https://doi.org/10.1023/a:1008763014207openalex-snapshot
Combined molecular mechanical and continuum solvent approach (MM-PBSA/GBSA) to predict ligand binding
inferredcites →https://doi.org/10.1038/80734openalex-snapshot
The Protein Data Bank and the challenge of structural genomics.
inferredcites →https://doi.org/10.1038/nbt0596-595openalex-snapshot
Locating and characterizing binding sites on proteins
inferredcites →https://doi.org/10.1038/nrd2220openalex-snapshot
A decade of fragment-based drug design: strategic advances and lessons learned
inferredcites →https://doi.org/10.1038/nsb882openalex-snapshot
Crystal structure of human dipeptidyl peptidase IV/CD26 in complex with a substrate analog
inferredcites →https://doi.org/10.1074/jbc.m200764200openalex-snapshot
Interaction of Transcriptional Intermediary Factor 2 Nuclear Receptor Box Peptides with the Coactivator Binding Site of Estrogen Receptor α
inferredcites →https://doi.org/10.1074/jbc.m306030200openalex-snapshot
Structural Basis for the Specificity of the Nitric-oxide Synthase Inhibitors W1400 and N ω-Propyl-l-Arg for the Inducible and Neuronal Isoforms
inferredcites →https://doi.org/10.1074/jbc.m308661200openalex-snapshot
Structure of the N-terminal Domain of GRP94
inferredcites →https://doi.org/10.1093/bioinformatics/btp036openalex-snapshot
Fragment-based identification of druggable ‘hot spots’ of proteins using Fourier domain correlation techniques
inferredcites →https://doi.org/10.1093/protein/14.1.47openalex-snapshot
Experimental and computational mapping of the binding surface of a crystalline protein
inferredcites →https://doi.org/10.1093/protein/9.9.773openalex-snapshot
Comparison of experimental and computational functional group mapping of an RNase A structure: implications for computer-aided drug design
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Discovery and Design of Novel HSP90 Inhibitors Using Multiple Fragment‐based Design Strategies
inferredcites →https://doi.org/10.1124/mi.9.1.7openalex-snapshot
Fragment-based ligand discovery

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