Magnetic Laplacian based Hypergraph Contrastive Learning for Molecular ADMET Predictions
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May 29, 2026 - Python
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admet-prediction
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💊 MediPharma — AI-driven drug discovery. ChEMBL 2.4M compounds, OpenTargets, ADMET prediction.
open-source biostatistics drug-discovery opentargets chembl clinical-trial-design digital-twin lead-optimization pharmaceutical-ai admet-prediction ai-pharma target-screening compound-generation
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Aug 9, 2026 - Python
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.
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Aug 19, 2026 - Python
In-silico drug repurposing study identifying potential glucokinase inhibitors against Naegleria fowleri using molecular docking, ADMET profiling and DFT analysis.
bioinformatics structural-biology computational-biology bioinformatics-pipeline drug-repurposing biotechnology scientific-writing molecular-docking pyrx admet-prediction
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Jun 1, 2026
Integrated Bioinformatics and Computer-Aided Drug Design (CADD) workflow for identifying conserved therapeutic targets and potential inhibitors against Mpox virus.
python bioinformatics genomics computational-biology bioinformatics-pipeline drug-discovery comparative-genomics molecular-biology biotechnology virology virtual-screening structural-bioinformatics protein-modeling protein-model-quality-estimation mpox admet-prediction
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Jun 1, 2026
EGFR target - potency and ADMET QSAR
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Jul 23, 2026 - Jupyter Notebook
Automated end-to-end molecular docking pipeline for protein and ligands - ADMET screening, P2Rank site prediction, AutoDock Vina docking with compatible output
python cheminformatics computational-biology bioinformatics-pipeline autodock-vina molecular-docking-scripts p2rank drug-discovery-and-development admet-prediction natural-compounds
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May 20, 2026 - Python
Drug class prediction and bioisostere generation with molecular descriptors and machine learning.
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Jun 23, 2026 - Jupyter Notebook
Pretrained GIN with AttrMasking for Pgp inhibition prediction — AUROC 0.937 ± 0.004 (TDC Leaderboard #2)
deep-learning cheminformatics pgp xgboost drug-discovery tdc graph-neural-networks gnn graph-isomorphism-network molecular-property-prediction admet-prediction
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May 31, 2026 - Python
An evidence-first, endpoint-specific ADMET prediction and medicinal-chemistry decision-support system.
drug-discovery drug-repurposing drugs drug-design drug-safety drug-development admet admet-prediction
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Jul 27, 2026 - Python
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.
bioinformatics cheminformatics protein-data-bank protein-ligand-docking pymol drug-discovery pubchem homology-modeling natural-products cyanobacteria cadd autodock-vina plip p2rank brca2 admet-prediction swissadme admetlab3
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Jul 6, 2026
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
python machine-learning bioinformatics scikit-learn computational-biology molecular-dynamics-simulation principal-component-analysis virtual-screening mmgbsa kmeans-clustering-algorithm molecular-docking antimicrobial-resistance md-analysis admet computional-chemistry silhouette-analysis dynamic-cross-correlation-matrx free-energy-landscape admet-prediction
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Sep 10, 2026 - HTML
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