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UnknownAdvances in covalent drug discovery.
Not available
S-EPMC9403961 | biostudies-literature
ProteomicsMass Spectrometry Methods and Mathematical PK/PD Model for Decision Tree-Guided Covalent Drug Development
Covalent drug discovery efforts are growing rapidly but have major unaddressed limitations. These include high false positive rates during hit-to-lead identification; the inherent uncoupling of covalent drug concentration and effect [i.e., uncoupling of pharmacokinetics (PK) and pharmacodynamics (PD...
ORGANISM(S): Mus musculus (Mouse) 
2025-01-23 | PXD046903 | Pride
Covalent drug discovery Als Intact protein mass spectrometry Pk/pd 
UnknownCovalent allosteric modulation: An emerging strategy for GPCRs drug discovery.
Not available
S-EPMC9948676 | biostudies-literature
ProteomicsIntact mass spectrometry analysis of covalent binding between purified recombinant human FGFR2 V564F protein and small-molecule compound LC-F2-1 incubated at a molar ratio of 1:2 or 1:5 at room temperature via Agilent 6230 time-of-flight LC/MS system for the characterization of their covalent binding products in protein-drug interaction studies
This dataset corresponds to an intact mass spectrometry study focusing on the covalent binding interaction between purified FGFR2 V564F protein and compound LC-F2-1. The purified FGFR2 V564F was adjusted to 28 μM, then incubated with LC-F2-1 at molar ratios of 1:2 or 1:5 for 4 hours at room temperat...
ORGANISM(S): Homo sapiens (Human) 
2026-09-14 | PXD073416 | Pride
Covalent binding Lc-ms Lc-f2-1 Fgfr2 v564f 
UnknownCovalent inhibitors: a rational approach to drug discovery.
Not available
S-EPMC7557570 | biostudies-literature
UnknownDocking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices.
Not available
S-EPMC9441019 | biostudies-literature
UnknownCovalent Inhibition in Drug Discovery.
Not available
S-EPMC6816337 | biostudies-literature
TranscriptomicsComparative genomic hybridization by array of east haploid and heterozygous essential deletion pools treated with compounds synergistic with fluconazole to identify sensitive and resistant mutants
The haploid and the heterozygous essential S.cerevisiae deletion pools were grown in the presence of compounds that we found to be synergistic with fluconazole. We also treated the deletion pools with combinations of those drugs and fluconazole to interrogate the mechanism of action of the drug inte...
ORGANISM(S): Saccharomyces cerevisiae 
2011-09-07 | E-MTAB-394 | biostudies-arrayexpress
ProteomicsDiscovery of novel covalent ligands with AlphaFold3
Covalent inhibitors are a prominent modality for research and therapeutic tools. However, a scarcity of computational methods for their discovery slows progress in this field. AI models such as AlphaFold3 (AF3) have shown accuracy in ligand pose prediction, but their applicability for virtual screen...
ORGANISM(S): Homo sapiens (Human) 
2026-04-06 | PXD072258 | Pride
Btk Alphafold 
Genomics
Functional screening prioritizes apicomplexan cysteines for covalent drug discovery
PRJNA860585 | ENA
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