Solutions
Experimental Validation
Delivering High-Quality Molecules Through Our Platform
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Relative Binding Affinity Prediction
Lead optimization via relative binding affinities at scale
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De-Novo And Decorative Library Generation
De-novo library generative modelling
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Deep Learning Molecular Properties
Molecular property prediction via machine learning
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In Silico Binding Assay: Molecular Dynamics For Binding Mode Prediction
Binding mode determination and more
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In Silico Conformational Assay: Molecular Dynamics To Study Protein Flexibility
4D structure prediction
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AceDock: Virtual Screening And Docking
Screening large compound libraries
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CrypticScout: Mixed Solvent Molecular Dynamics For Drug Discovery
Fragment binding mode determination
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SPICE Dataset Released
A new DFT dataset for small molecules and more
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Platform
ACEMD
Biomolecular molecular simulation programmable environment
PlayMolecule
Computable drug discovery virtual environment
SPICE Dataset Released
A new DFT dataset for small molecules and more
Read more
Resources
Platform
Software and Documentation
Read the official Acellera software documentation
PlayMolecule.com
Try the web front-end to the PlayMolecule platform.
Resources
Blog
News, updates and the latest by the Acellera team.
Science
Discover more about the science behind Acellera.
SPICE Dataset Released
A new DFT dataset for small molecules and more
Read more
About
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info@acellera.com
SPICE Dataset Released
A new DFT dataset for small molecules and more
Read more
Let's Talk
news & updates
The blog
News, updates, tutorials, and the latest by the Acellera team.
10
min read
SPICE Dataset Released
A new DFT dataset for small molecules and more
Read post
29
min read
New Tutorial: AceDock, Protein-Ligand Docking And Virtual Screening.
PlayMolecule tutorial
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15
min read
Release Of ACEMD 3.4
Release notes
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32
min read
TorchMD – A Deep Learning Framework For Molecular Simulations
New MD code available
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17
min read
New Tutorial: Using CrypticScout To Find Binding Pockets In A Protein
Playmolecule tutorial
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28
min read
ACEMD And OpenMM Unite To Tackle New Challenges In Molecular Simulations
New scientific partnership
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19
min read
How We Did On D3R Grand Challenge 4
Blind challenge participation and results
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