Unbiased analysis, benchmarks, and reviews of the leading Computer-Aided Drug Design tools to help you make informed decisions for your research.
Side-by-side comparison of features, pricing, and capabilities
| Feature / Software |
AD
AutoDock
Free, Open Source
|
S
Schrödinger
Commercial Suite
|
M
MOE
Commercial
|
G
GROMACS
Free, Open Source
|
C
ChemAxon
Commercial
|
|---|---|---|---|---|---|
| Overall Rating | |||||
| Molecular Docking | Excellent | Excellent | Excellent | No | Basic |
| Virtual Screening | Yes | Advanced | Advanced | No | Yes |
| Molecular Dynamics | No | Excellent | Basic | Excellent | No |
| QSAR Modeling | No | Advanced | Advanced | No | Yes |
| ADMET Prediction | No | Advanced | Yes | No | Yes |
| User Interface | Basic GUI | Excellent | Excellent | Command Line | Good |
| Learning Curve | Moderate | Steep | Moderate | Steep | Easy |
| GPU Acceleration | Yes | Excellent | Limited | Excellent | No |
| Community Support | Large | Professional | Good | Large | Good |
| Integration Options | Basic | Excellent | Good | Basic | Excellent |
| Pricing (Annual) | Free | $15,000+ per user | $8,000 per user | Free | $5,000 per user |
| Best For | Academic research, Beginners | Industry, Large projects | Medicinal chemistry | MD simulations, HPC | Cheminformatics, Data analysis |
Ratings based on expert reviews, user feedback, and benchmark testing (Updated: March 2026)
In-depth analysis of each software's strengths, weaknesses, and ideal use cases
The most widely used molecular docking software in academic research. Excellent for basic to intermediate docking studies with good accuracy.
Best for: Academic researchers, students, and projects with limited budget. Perfect for learning docking fundamentals and proof-of-concept studies.
The industry-leading comprehensive suite for drug discovery. Offers everything from molecular modeling to advanced simulations and machine learning.
Best for: Pharmaceutical companies, large research institutions, and projects requiring the most advanced tools and highest accuracy.
One of the fastest and most efficient molecular dynamics packages available. Excellent for large-scale simulations and high-performance computing.
Best for: Researchers focusing on molecular dynamics simulations who need maximum performance and have command-line expertise.
Comparative performance testing on standard datasets and hardware configurations
Test conducted on NVIDIA RTX 4090 GPU with standard protein-ligand dataset
Percentage of correctly docked poses within 2.0Å RMSD of crystal structure
Get personalized software recommendations based on your specific needs and constraints
Based on your criteria, we recommend starting with AutoDock Vina