> 5 million in-stock compounds
Whether you’re diving into computational chemistry or leading screening efforts, MolPort equips you with indispensable tools for:
- Diversity Analysis
- Clustering
- Virtual Screening and Docking
- Machine Learning
Databases are provided as SD files or SMILES format for easy use with almost all computational chemistry software.
2D Compound Data
Delve into Molport’s curated and standardized commercially available compound 2D database. Pick the version that is most suitable to your needs, starting from basic to premium levels, offering varying degrees of granularity:
Basic 2D:
Access to:
- 2D Structure files (SDfile/SMILES)
- Molport ID
- Direct links to compound pages in our online database
Professional 2D
Access includes everything in Basic, plus:
- Stock amount
- Lead time
- Price range by pack size
- Dedicated folder on Natural compounds
- Dedicated folder on Building block functional groups
Click to request access to Basic or Professional 2D database
More details about 2D Basic & Professional database
Premium 2D:
Access includes everything in Basic+ Professional plus:
- Supplier & catalog ID
- QC
- Compound state
- Price per unit
3D Conformer data
They consist of conformational models of the drug-like molecules available from MolPort. Each molecule is standardized for protonation state, and conformations are generated using RDkit’s functionality. The maximum size of the conformational model for any compound is dependent on its flexibility.
Choose the database that suits your needs:
Standard 3D
- Access includes
- 3D Structure
- Molport ID
- Stock amount
- QC
- Compound state
- Price ranges
Premium 3D
You can elevate your analysis with additional insights such as unit pricing, empowering precise cost-benefit assessments, and strategic decision-making. Access includes everything in Standard 3D plus the Price per unit.
Want to learn more and access the database?
Unlock the power of comprehensive analysis with MolPort’s 2D and 3D databases, tailored to fuel your research endeavors and drive impactful discoveries.
Please contact us at info@molport.com or book a call.
