ersiliaos/eos4q1a repository overview

⁠CReM mutate-based structure generation

Generates new analogues of an input molecule by replacing a fragment (up to 10 heavy atoms) with an alternative from a curated ChEMBL fragment database. Part of the original structure is necessarily discarded at the replacement site. Uses the MUTATE mode of the CReM framework; up to 100 diverse analogues are returned per input via K-Means clustering. Cannot create new ring systems, so ring diversity is limited by the fragment database.

This model was incorporated on 2022-12-15.Last packaged on 2026-09-30.

⁠Information

⁠Identifiers

• Ersilia Identifier: eos4q1a
• Slug: crem-mutate

⁠Domain

• Task: Sampling
• Subtask: Generation
• Biomedical Area: Any
• Target Organism: Any
• Tags: Compound generation

⁠Input

• Input: Compound
• Input Dimension: 1

⁠Output

• Output Dimension: 100
• Output Consistency: Variable
• Interpretation: Up to 100 newly generated molecules

Below are the Output Columns of the model:

10 of 100 columns are shown

⁠Source and Deployment

• Source: Local
• Source Type: External
• DockerHub: https://hub.docker.com/r/ersiliaos/eos4q1a⁠
• Docker Architecture: AMD64, ARM64
• S3 Storage: https://ersilia-models-zipped.s3.eu-central-1.amazonaws.com/eos4q1a.zip⁠

⁠Resource Consumption

• Model Size (Mb): 688
• Environment Size (Mb): 661
• Image Size (Mb): 2005.99

Computational Performance (seconds):

• 10 inputs: 29.76
• 100 inputs: 377.45
• 10000 inputs: -1

⁠References

• Source Code: https://github.com/DrrDom/crem⁠
• Publication: https://doi.org/10.1186/s13321-020-00431-w⁠
• Publication Type: Peer reviewed
• Publication Year: 2020
• Ersilia Contributor: DhanshreeA⁠

⁠License

This package is licensed under a GPL-3.0⁠ license. The model contained within this package is licensed under a BSD-3-Clause⁠ license.

Notice: Ersilia grants access to models as is, directly from the original authors, please refer to the original code repository and/or publication if you use the model in your research.

⁠Use

To use this model locally, you need to have the Ersilia CLI⁠ installed. The model can be fetched using the following command:

# fetch model from the Ersilia Model Hub
ersilia fetch eos4q1a

Then, you can serve, run and close the model as follows:

# serve the model
ersilia serve eos4q1a
# generate an example file
ersilia example -n 3 -f my_input.csv
# run the model
ersilia run -i my_input.csv -o my_output.csv
# close the model
ersilia close

⁠About Ersilia

The Ersilia Open Source Initiative⁠ is a tech non-profit organization fueling sustainable research in the Global South. Please cite⁠ the Ersilia Model Hub if you've found this model to be useful. Always let us know⁠ if you experience any issues while trying to run it. If you want to contribute to our mission, consider donating⁠ to Ersilia!