Toward understanding the molecular basis for chemical allosteric modulator design.
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Summary
The results show that allosteric modulators generally contain more hydrophobic scaffolds and have a higher structural rigidity, i.e., less rotatable bonds and more rings.
- Type
- article
- Published
- 2012-09-01
- Cited by
- 40
- References
- 23
- OpenAlex
- https://openalex.org/W1971782741
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:21120219
Keywords
Allosteric regulation, Allosteric enzyme, Allosteric modulator, Chemistry, Function (biology)
References
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Cited by
- In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs
- Harnessing Allostery: A Novel Approach to Drug Discovery
- Chemical, Target, and Bioactive Properties of Allosteric Modulation
- Toward an understanding of the sequence and structural basis of allosteric proteins.
- Recent computational advances in the identification of allosteric sites in proteins.
- Drug-Like Protein–Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology
- In silico design of low molecular weight protein-protein interaction inhibitors: Overall concept and recent advances.
- The Mechanism of Allosteric Inhibition of Protein Tyrosine Phosphatase 1B
- Allosite: a method for predicting allosteric sites
- ASD v2.0: updated content and novel features focusing on allosteric regulation
- AlloPred: prediction of allosteric pockets on proteins using normal mode perturbation analysis
- Alloscore: a method for predicting allosteric ligand-protein interactions
- Computational Tools for Allosteric Drug Discovery: Site Identification and Focus Library Design
- Data-Driven Insights into Ligands, Proteins, and Genetic Mutations.
- Structure-based prediction of protein allostery.
- Are there physicochemical differences between allosteric and competitive ligands?
- Importance of Rigidity in Designing Small Molecule Drugs To Tackle Protein-Protein Interactions (PPIs) through Stabilization of Desired Conformers.
- AlloFinder: a strategy for allosteric modulator discovery and allosterome analyses
- Single Binding Pockets Versus Allosteric Binding.
- Analysis of solvent-exposed and buried co-crystallized ligands: a case study to support the design of novel protein-protein interaction inhibitors.
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