High-throughput molecular docking with multiple targets and ligands using Vina series engines
Stage-based evaluation pipeline for generative molecular design: filters, retrosynthesis checks, docking, pose validation, reports, CLI/TUI.
This is a simple script to use [plip](https://github.com/pharmai/plip) to batch analysis of interactions between proteins and ligands that are results of smina (vina) docking.
This is a plugin for PyMol 2.x to use the vina/Autodock fork SMINA under Windows 10 or 11 with the wsl2 linux subsystem installed.
Utilities for analyzing and reporting results from Smina virtual screens
Open-Sourced. Easy docking in your browser without any login requirement. Post processing and interaction diagram included.
Taller de docking molecular y dinámica molecular
A measured benchmark of structure-based virtual screening on 15 LIT-PCBA targets, reporting enrichment against random, physicochemical and fingerprint baselines, with the same targets rerun under DUD-E to separate method performance from benchmark artifact.
Config-driven docking pipeline: AutoDock, Vina, Smina in one workflow
Docking Small Molecules into HIV-1 Protease and Visualizing Binding Sites
Undergraduate BSc Pharmacology dissertation comparing the reproducibility of molecular docking using AutoDock Vina, Smina and GOLD.
A measured benchmark of three docking scoring functions on 308 protein-ligand complexes, reporting pose accuracy and physical validity together, with the success rate recomputed after removing the crystal starting conformer and the ligand-centred search box.
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