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Top-rated and most impactful community contributions this month
Using AlphaFold2 predictions and molecular dynamics, we identified cryptic allosteric pockets in 23 "undruggable" targets.
Key Results
Discovered allosteric sites in KRAS G12D, MYC, and 21 other targets with druggability scores >0.7
Fragment screening confirmed binding in 8/10 tested pockets
Tools & Datasets
Tools: AlphaFold2, GROMACS, fpocket, Schrödinger Suite
Data: AlphaFold DB, PDB, DrugBank, ChEMBL
Comprehensive single-cell transcriptomics of melanoma tumors reveals immune cell populations predictive of checkpoint inhibitor response.
Key Results
Identified CD8+ exhausted T-cell signature predicting anti-PD-1 response (AUC 0.87)
Validated in 3 independent cohorts (n=156 total)
Tools & Datasets
Tools: Seurat, Scanpy, CellPhoneDB, Monocle3
Data: In-house scRNA-seq (n=42), GSE120575, GSE139249
Integrated genomics, transcriptomics, and proteomics to identify 15 novel drug targets for Alzheimer's disease. Used AI-powered pathway enrichment and network analysis.
Key Results
Identified APP, MAPT, APOE, and 12 novel targets with convergent genomic/transcriptomic/proteomic evidence
p < 0.001, validated in 3 independent cohorts
Tools & Datasets
Tools: DESeq2, STRING, AlphaFold, Cytoscape
Data: ROSMAP RNA-seq, AMP-AD Proteomics, GWAS Catalog
Genome-wide CRISPR knockout screen in KRAS-mutant lung cancer cells reveals synthetic lethal dependencies exploitable for therapy.
Key Results
Identified STK33, TBK1, and 18 other synthetic lethal partners for KRAS G12C
FDR < 0.05, validated with small molecule inhibitors
Tools & Datasets
Tools: MAGeCK, BAGEL, STRING, Enrichr
Data: Broad Institute DepMap, CCLE, TCGA Lung Cancer
Phosphoproteomics screen combined with AI-driven drug design identifies potent and selective CDK4/6 inhibitors.
Key Results
Developed HP-1247, a novel CDK4/6 inhibitor with IC50 = 2.3 nM and >100x selectivity
Shows efficacy in breast cancer xenografts with minimal toxicity
Tools & Datasets
Tools: MaxQuant, Perseus, AlphaFold, AutoDock Vina
Data: PhosphoSitePlus, CPTAC, In-house MS data