swissadme

Three Nigella sativa alkaloids (indazoles nigellidine, nigellicine; isoquinoline nigellimine) vs S. aureus FtsZ (PDB 3VOA): ADMET screening; docking with Vina, AutoDock4, GNINA, DiffDock-L (redock RMSD 0.307 Å); 4I55 tubulin counter-screen; 100 ns MD; MM-GBSA −13.28 ± 0.97 kcal/mol (SD). Computational predictions only.

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

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.

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.