Integrated ADMET platform: monoamine transporter (DAT/NET/SERT) classification, abuse liability, hERG, CYP450 and BBB, with a SMARTS pharmacology rules engine. Transporter ROC-AUC 0.968, scaffold split, in-dataset.
Magnetic Laplacian based Hypergraph Contrastive Learning for Molecular ADMET Predictions
💊 MediPharma — AI-driven drug discovery. ChEMBL 2.4M compounds, OpenTargets, ADMET prediction.
EGFR target - potency and ADMET QSAR
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.
Drug class prediction and bioisostere generation with molecular descriptors and machine learning.
Automated end-to-end molecular docking pipeline for protein and ligands - ADMET screening, P2Rank site prediction, AutoDock Vina docking with compatible output
Reproducible ADMET benchmark comparing molecular fingerprints and graph neural networks under random and scaffold splits.
This repository contains an end-to-end, fully GUI/web-based dual-receptor molecular docking and ADMET profiling pipeline of four cyanobacterial natural products — scytonemin, phycocyanobilin, lyngbyabellin A and nostocarboline — against the BRCA2 DNA-binding domain using PyMOL, AutoDock Vina, PLIP, SwissADME, and ADMETlab 3.0.
An evidence-first, endpoint-specific ADMET prediction and medicinal-chemistry decision-support system.
Pretrained GIN with AttrMasking for Pgp inhibition prediction — AUROC 0.937 ± 0.004 (TDC Leaderboard #2)
Conformational dynamics, dPCA, K-Means, FEL, DCCM, MMGBSA & virtual screening analysis of AMR enzyme ANT(3″)-Ia from A. baumannii and S. aureus | Python · MDAnalysis · Schrödinger · Scikit-learn · Amber
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