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Contributions of water transfer energy to protein‐ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors

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What this work says

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

inferredcites →https://doi.org/10.1002/anie.200502770openalex-snapshot
NMR Characterization of Kinase p38 Dynamics in Free and Ligand‐Bound Forms
inferredcites →https://doi.org/10.1002/cmdc.200900501openalex-snapshot
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inferredcites →https://doi.org/10.1002/pro.177openalex-snapshot
High‐energy water sites determine peptide binding affinity and specificity of PDZ domains
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Evaluating the energetics of empty cavities and internal mutations in proteins
inferredcites →https://doi.org/10.1002/prot.22767openalex-snapshot
New hypotheses about the structure–function of proprotein convertase subtilisin/kexin type 9: Analysis of the epidermal growth factor‐like repeat A docking site using WaterMap
inferredcites →https://doi.org/10.1002/prot.23244openalex-snapshot
Thermodynamic analysis of water molecules at the surface of proteins and applications to binding site prediction and characterization
inferredcites →https://doi.org/10.1002/prot.24185openalex-snapshot
The translocation kinetics of antibiotics through porin OmpC: Insights from structure‐based solvation mapping using WaterMap
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Cell Surface Receptors: A Short Course on Theory and Methods
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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
inferredcites →https://doi.org/10.1016/0006-2952(73)90196-2openalex-snapshot
Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50 per cent inhibition (I50) of an enzymatic reaction
inferredcites →https://doi.org/10.1016/s0091-6749(02)81293-3openalex-snapshot
Safety and pharmacokinetics of an oral p38 MAP kinase inhibitor (BIRB 796 BS), administered twice daily for 14 days to healthy volunteers
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Mechanism of Activation of the RAF-ERK Signaling Pathway by Oncogenic Mutations of B-RAF
inferredcites →https://doi.org/10.1016/s0960-894x(03)00656-5openalex-snapshot
The kinetics of binding to p38 MAP kinase by analogues of BIRB 796
inferredcites →https://doi.org/10.1016/s0969-2126(96)00157-8openalex-snapshot
Properties of the protein matrix revealed by the free energy of cavity formation
inferredcites →https://doi.org/10.1021/bi00400a009openalex-snapshot
Possible role for water dissociation in the slow binding of phosphorus-containing transition-state-analog inhibitors of thermolysin
inferredcites →https://doi.org/10.1021/bi8002023openalex-snapshot
Residence Time of Receptor−Ligand Complexes and Its Effect on Biological Function
inferredcites →https://doi.org/10.1021/ja0771033openalex-snapshot
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
inferredcites →https://doi.org/10.1021/ja207494uopenalex-snapshot
Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm049575nopenalex-snapshot
Identification of Novel p38α MAP Kinase Inhibitors Using Fragment-Based Lead Generation
inferredcites →https://doi.org/10.1038/nchembio799openalex-snapshot
Rational design of inhibitors that bind to inactive kinase conformations
inferredcites →https://doi.org/10.1038/nrd2082openalex-snapshot
Drug–target residence time and its implications for lead optimization
inferredcites →https://doi.org/10.1038/nsb770openalex-snapshot
Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site
inferredcites →https://doi.org/10.1073/pnas.0610202104openalex-snapshot
Motifs for molecular recognition exploiting hydrophobic enclosure in protein–ligand binding
inferredcites →https://doi.org/10.1073/pnas.0811223106openalex-snapshot
A conserved protonation-dependent switch controls drug binding in the Abl kinase
inferredcites →https://doi.org/10.1073/pnas.1104614108openalex-snapshot
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inferredcites →https://doi.org/10.1113/jphysiol.1927.sp002424openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/anie.201408487openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.ccr.2025.217040openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2016.05.009openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.drudis.2020.10.012openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00640openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00619openalex-snapshot
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inferred← citeshttps://doi.org/10.1080/17460441.2023.2267015openalex-snapshot
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