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AI Drug Discovery · Molecular Property Prediction

Chemprop

By Chemprop contributors →

Message-passing molecular property prediction

Message-passing neural networks for molecular property modelling. Evaluation should account for chemical-series overlap and the intended application domain.

Message-passing molecular property predictionDocumented research workflow
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Overview

Message-passing neural networks for molecular property modelling. Evaluation should account for chemical-series overlap and the intended application domain.

Information checked against an official source; not a hands-on test. Source · Last reviewed: 14/09/2026, 18:31:56

Key Features

  • Message-passing molecular property prediction
  • Documented research workflow
Interactive 3D Structure

Chemprop 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
Version and workload dependent; not independently benchmarked
Licensing & Academic Use
Check repository and dataset licences
Documented Evidence
Project documentation; no local benchmark

Cite this Tool

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

@software{chemprop_2026,
  title = {{Chemprop}},
  author = {{Chemprop contributors}},
  year = {2026},
  url = {https://github.com/chemprop/chemprop},
  note = {Indexed on aibioatlas - AI for Biology and Drug Discovery}
}

Peer-Reviewed Literature & Preprints

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

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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 / model
Access modePublic code
AI roleMachine-learning software
Input dataMolecular structures and property labels
Output dataProperty predictions
Licence conditionsCheck repository and dataset licences
Commercial eligibilityConfirm exact code, weights and data terms
Compute requirementsVersion and workload dependent; not independently benchmarked
ValidationEvaluate on representative held-out data
TypeNot recorded
Intended useNot recorded
CompatibilityNot recorded
Evidence levelProject documentation; no local benchmark
AvailabilityPublic code
Price / accessSee access and licence terms

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 Chemprop yet. Visit the official resource below for manufacturer imagery.

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FAQ

Where is this product available?

Public code

How is pricing handled?

Prices reflect the source at its last check. Confirm current pricing and regional availability on the official site.

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Peer Reviews & Community Ratings

Feedback from researchers and computational biologists evaluating Chemprop.

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