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sarojjriyaaa / Molecular-Docking-and-In-Silico-Screening-of-Plant-Derived-Inhibitors-Against-Colorectal-Cancer

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Computational drug discovery project using molecular docking, virtual screening, and ADME analysis to identify plant-derived DNMT1 inhibitors against colorectal cancer using AlphaFold, AutoDock Vina, PyRx, SwissADME, TCGA, and CPTAC datasets.

bioinformatics computational-biology epigenetics drug-discovery drug-design tcga-data virtual-screening molecular-docking autodock-vina alphafold colorectal-cancer pubchem-database dnmt1 pyrx cancer-bioinformatics swissadme plant-derived-compounds
  • Updated Jul 28, 2026

ghoshparnabali / Molecular-Docking-and-ADMET-Profiling-of-Cyanobacterial-Natural-Products-against-BRCA2-DBD

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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
  • Updated Jul 6, 2026

AmruthaRaja-biotech / Acalypha_indica_cervical_cancer

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Molecular docking and phytochemical screening of Acalypha indica bioactive compounds against cervical cancer target proteins | AutoDock Vina | ADME | GC-MS

bioinformatics computational-biology drug-discovery cancer-research biotechnology natural-products molecular-docking autodock-vina apoptosis cervical-cancer anticancer phytochemicals adme-prediction gcms-analysis acalypha-indica swissadme mtt-assay bcl2 hpv-e6 plant-extract
  • Updated May 14, 2026

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