ProteinIQ for molecular docking

Accelerate binding predictions  

Screen protein-ligand and protein-protein interactions using AutoDock Vina, DiffDock, GNINA, and LightDock through a unified cloud platform.

Join 1,200+ researchers using ProteinIQ

DiffDock-L

DiffDock-L

State-of-the-art molecular docking using diffusion models to predict how small molecule ligands bind to protein targets with confidence scores

GNINA

GNINA

Molecular docking that combines traditional physics-based docking with deep learning CNN scoring for accurate binding predictions with confidence

LightDock

LightDock

Protein-protein, protein-peptide, and protein-DNA docking using Glowworm Swarm Optimization. Predicts macromolecular binding modes and interfaces for biological complexes.

AutoDock Vina

AutoDock Vina

Industry-standard molecular docking with physics-based scoring. Fast and accurate ligand-protein binding predictions widely used in drug discovery.

SMINA

SMINA

Optimized AutoDock Vina fork with improved scoring functions and minimization. Enhanced accuracy for virtual screening campaigns.

ColabDock

ColabDock

Protein-protein docking with distance restraint support. Guided docking predictions using experimental or predicted contact information.

01 — Challenges

Challenges we solve

Common obstacles researchers face and how ProteinIQ addresses them.

Predict protein-ligand binding poses
Dock protein-protein and protein-peptide complexes
Screen compound libraries for binding affinity
Analyze binding site interactions

02 — Workflow

How it works

A streamlined workflow from input to results.

1

Upload Structures

Upload protein (PDB) and ligand (SDF/MOL2) files

2

Configure Docking

Define binding site or use blind docking mode

3

Run Docking

DiffDock or GNINA predicts binding poses and scores

4

Analyze Results

Visualize poses, compare scores, export top hits

03 — Comparison

Traditional methods vs. ProteinIQ

See how we compare to traditional computational approaches.

AspectTraditionalProteinIQ
Software setupHours of installation and configurationInstant access—no installation
Binding site definitionManual grid box specificationAutomatic blind docking available
ThroughputLimited by local CPU/GPUScalable cloud infrastructure
Result visualizationRequires separate viewer softwareIntegrated 3D viewer with analysis

04 — Explore more

Related solutions

Discover complementary workflows to enhance your research.

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