Chemical Space Overlap with Critical Protein–Protein Interface Residues in Commercial and Specialized Small‐Molecule Libraries

There is growing interest in the use of structure‐based virtual screening to identify small molecules that inhibit challenging protein–protein interactions (PPIs). In this study, we investigated how effectively chemical library members docked at the PPI interface mimic the position of critical side‐...

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Veröffentlicht in:	ChemMedChem 2019-01, Vol.14 (1), p.119-131
Hauptverfasser:	Si, Yubing, Xu, David, Bum‐Erdene, Khuchtumur, Ghozayel, Mona K., Yang, Baocheng, Clemons, Paul A., Meroueh, Samy O.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adaptor Proteins, Signal Transducing - antagonists & inhibitors Adaptor Proteins, Signal Transducing - chemistry Adaptor Proteins, Signal Transducing - metabolism Binding sites Biological Products - chemical synthesis Biological Products - chemistry Biological Products - pharmacology Calcium Channels - chemistry Calcium Channels - metabolism Chains Chemical reactions Chemical synthesis Collection compound libraries computational chemistry Data collection DNA-Binding Proteins - antagonists & inhibitors DNA-Binding Proteins - chemistry DNA-Binding Proteins - metabolism Docking Dose-Response Relationship, Drug Humans Interfaces Libraries Library collections Molecular conformation Molecular Structure Muscle Proteins - antagonists & inhibitors Muscle Proteins - chemistry Muscle Proteins - metabolism Organic chemistry Pharmacology Phosphoproteins - antagonists & inhibitors Phosphoproteins - chemistry Phosphoproteins - metabolism Physicochemical properties Protein Binding Protein interaction Protein Interaction Mapping Proteins protein–protein interactions Receptor mechanisms Receptors Receptors, Urokinase Plasminogen Activator - antagonists & inhibitors Receptors, Urokinase Plasminogen Activator - chemistry Receptors, Urokinase Plasminogen Activator - metabolism Residues Screening Small Molecule Libraries - chemical synthesis Small Molecule Libraries - chemistry Small Molecule Libraries - pharmacology Structure-Activity Relationship TEA Domain Transcription Factors Transcription Factors - antagonists & inhibitors Transcription Factors - chemistry Transcription Factors - metabolism Universe Urokinase-Type Plasminogen Activator - antagonists & inhibitors Urokinase-Type Plasminogen Activator - chemistry Urokinase-Type Plasminogen Activator - metabolism virtual screening YAP-Signaling Proteins
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