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AI Drug Discovery · Retrosynthesis

ASKCOS

By MIT / MLPDS Consortium →

Computer-aided organic synthesis planning

Computer-aided organic synthesis planning. Predicted routes require chemist review; access and terms differ across code, models and hosted services.

Computer-aided organic synthesis planningInput: Target molecular structures and planning constraintsOutput: Suggested retrosynthetic routes
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Overview

Computer-aided organic synthesis planning. Predicted routes require chemist review; access and terms differ across code, models and hosted services.

Information checked against an official source; not a hands-on test. Source · Last reviewed: 17/09/2026, 16:20:54

Key Features

  • Computer-aided organic synthesis planning
  • Input: Target molecular structures and planning constraints
  • Output: Suggested retrosynthetic routes
Interactive 3D Structure

ASKCOS Predicted Complex

Streams real 3D atomic coordinates from RCSB Protein Data Bank
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pLDDT / B-Factor:
>90 Very high 70-90 Confident 50-70 Low <50 Very low

Academic Context & Research Evidence

Biological & Workflow Fit

Compute & Hardware
See source requirements for selected configuration
Licensing & Academic Use
Review code, weights, data and service terms separately
Documented Evidence
Project/provider documentation; no local benchmark

Cite this Tool

Use this citation format when referencing ASKCOS in scientific publications and benchmark papers.

@software{askcos_2026,
  title = {{ASKCOS}},
  author = {{MIT / MLPDS Consortium}},
  year = {2026},
  url = {https://askcos-docs.mit.edu/guide/1-Introduction/1.1-Introduction.html},
  note = {Indexed on aibioatlas - AI for Biology and Drug Discovery}
}

Peer-Reviewed Literature & Preprints

Live scientific citations streamed from Europe PMC and PubMed for ASKCOS.

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Technical / Product Information

Missing values mean the catalog has no recorded information. They do not mean a feature is absent.

Entry typeResearch software / framework
Access modePublic code / project terms
AI roleMethod-dependent scientific ML workflow
Input dataTarget molecular structures and planning constraints
Output dataSuggested retrosynthetic routes
Licence conditionsReview code, weights, data and service terms separately
Commercial eligibilityNot independently confirmed
Compute requirementsSee source requirements for selected configuration
ValidationNot recorded
TypeNot recorded
Intended useBiological and pharmaceutical research
CompatibilityNot recorded
LimitationsPredicted routes require chemist review; access and terms differ across code, models and hosted services.
Evidence levelProject/provider documentation; no local benchmark
AvailabilitySee project release and maintenance status
Price / accessSee project terms; compute costs may apply

Research fit & compatibility

No software–hardware integration has been verified for this entry yet. Explore documented research workflows.

Gallery & resources

No licensed product photograph recorded for ASKCOS yet. Visit the official resource below for manufacturer imagery.

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FAQ

Where is this product available?

See project release and maintenance status

How is pricing handled?

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Peer Reviews & Community Ratings

Feedback from researchers and computational biologists evaluating ASKCOS.

5.0
★★★★★Based on 0 researcher evaluations
Biological Accuracy
4.8/5
Ease of Installation
4.3/5
Documentation & Code
4.6/5