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AstraZeneca |

Reinvent: Scoring

2
1
Drug Design
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Step 1: Upload your data

Upload SMILES File

Drag your file(s) or upload
  • Your file can be in the following formats:smi, csv
    • Please provide SMILES that you want to evaluate in CSV format. SMILES should be in the first column without a header.
or
Don’t have a file?
Use our demo data to run
Use Demo Data

Upload QSAR Model File

Drag your file(s) or upload
  • Your file can be in the following formats:pkl
    • Pkl file produced by Reinvent: Train QSAR Models for Target Protein. Its output can be used in this app as an input.
or
Don’t have a file?
Use our demo data to run
Use Demo Data

Upload Matching Substructure SMILES (Optional)

Drag your file(s) or upload
  • Your file can be in the following formats:csv
    • Please provide SMARTS in CSV format. SMARTS should be in the first column without a header. They can be used to enforce the match to a given substructure. It penalizes the total score if desired substructures are not seen in the generated compound. It produces a score of either 1 or 0.5 in the result depending on whether the desired scaffold is present or not.
or
Don’t have a file?
Use our demo data to run
Use Demo Data

Upload Custom Alerts SMARTS (Optional)

Drag your file(s) or upload
  • Your file can be in the following formats:csv
    • Please provide SMARTS in CSV format. SMARTS should be in the first column without a header. These SMARTS can be used enforce to NOT match a given substructure. Those who want aiming novelty and avoid certain molecular substructures can provide their SMARTS structures here.
or
Don’t have a file?
Use our demo data to run
Use Demo Data
Step 2: Set Parameters
Regression

This app is derived from the "Scoring Demo" notebook in the ReinventCommunity repository. The purpose of this module is to estimate SMILES scores with the same scoring function as intended for the RL. For example, in the RL process inception, SMILES can be used. In order to evaluate whether these SMILES are good or not for your case independently, they can be used in this app to produce scores for evaluation. For more information, please see the tutorial page of Reinvent Apps.

Example use case: Evaluation of SMILES strings by utilizing the same scoring function in the RL

Limitation:
- Some of the parameters are kept as default and not shown here (they will be added next versions)

Technology: RDkit

Citation:
Blaschke T, Arús-Pous J, Chen H, Margreitter C, Tyrchan C, Engkvist O, et al. REINVENT 2.0 – an AI Tool for De Novo Drug Design. ChemRxiv 2020. doi:10.26434/chemrxiv.12058026.v3. This content is a preprint and has not been peer-reviewed.
Released:
Nov-21-2022
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