Alchemia Molecular Database: Accelerating Drug Discovery with AI
Comprehensive ADMET prediction platform: monoamine transporter classification (0.974 AUC), abuse liability, hERG cardiotoxicity, CYP450 metabolism.
In-silico drug repurposing study identifying potential glucokinase inhibitors against Naegleria fowleri using molecular docking, ADMET profiling and DFT analysis.
Integrated Bioinformatics and Computer-Aided Drug Design (CADD) workflow for identifying conserved therapeutic targets and potential inhibitors against Mpox virus.
Magnetic Laplacian based Hypergraph Contrastive Learning for Molecular ADMET Predictions
💊 MediPharma — AI-driven drug discovery. ChEMBL 2.4M compounds, OpenTargets, ADMET prediction.
Automated end-to-end molecular docking pipeline for protein and ligands - ADMET screening, P2Rank site prediction, AutoDock Vina docking with compatible output
Drug class prediction and bioisostere generation with molecular descriptors and machine learning.
Pretrained GIN with AttrMasking for Pgp inhibition prediction — AUROC 0.937 ± 0.004 (TDC Leaderboard #2)
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