A predicted receptor shape speeds the search for psychiatric drug leads

Uppsala and Karolinska researchers docked compounds against AlphaFold models of TAAR1; 18 of 30 tested were agonists (60%), against 22% from a homology model.

2
Benefit status
Reported
Evidence
Claimed by the parties
Source published
Sources
1 publication
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Benefits

Benefit

Eighteen AlphaFold compounds were TAAR1 agonists, a hit rate of 60%

Awaiting review

Outcome identifiers

Unresolved

Not reviewedUnresolved

Category

Improved Knowledge Discovery

Awaiting review

Status

Reported benefit

Awaiting review

Beneficiary groups

Society.

Awaiting review

Beneficiaries

Unresolved

Not reviewedUnresolved

Reach

Unresolved

Not reviewedUnresolved

Distribution and access

Unresolved

Not reviewedUnresolved

Duration

Unresolved

Not reviewedUnresolved

Expected?

Yes

Awaiting review

Costs and harms

Unresolved

Not reviewedUnresolved

AI system

System

AlphaFold (AlphaFold2) predicted TAAR1 structures used for virtual screening

Awaiting review

Model

This is an explicit unresolved assignment: the sources on record do not settle this question.

Not reviewedUnresolved

Release

Unresolved

Not reviewedUnresolved

Provider

Unresolved

Not reviewedUnresolved

Role

Unresolved

Not reviewedUnresolved

Configuration

Unresolved

Not reviewedUnresolved

Inputs and outputs

Unresolved

Not reviewedUnresolved

Autonomy

Unresolved

Not reviewedUnresolved

Workflow

No experimental TAAR1 structure was available, so models were needed. The team selected the AlphaFold models that best recognized known ligands before the prospective screen.

Awaiting review

Human oversight

Unresolved

Not reviewedUnresolved

Relation to AI

The researchers ran the same screen against AlphaFold models and homology models and tested compounds from both, so they isolate the contribution of the AlphaFold structure.

Awaiting review

AI contribution

The researchers ran the same screen against AlphaFold models and homology models and tested compounds from both, so they isolate the contribution of the AlphaFold structure.

Awaiting review

Measurement

Studies

Controlled observational. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Study design

Controlled observational. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Measurement

Cell-based TAAR1 activation assays of docked compounds; mouse behavior and temperature tests for one lead. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Setting and sample

30 AlphaFold and 32 homology-model compounds; wild-type and TAAR1 knockout mice. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Measures

Agonist hit rate and potency. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Comparison

Homology-model screen. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Results

60% against 22% (54% against 22% after adjusting for overlap). [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Additional value from AI

More than twofold higher hit rate. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Limitations

One receptor; small numbers tested; animal data only; five authors hold a patent application on the compounds. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Denominators

Laboratory screening. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Materials for replication

Compound data in the paper and supplement. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Money

Kind of value

The kind of monetary value is unclear.

Not reviewedUnresolved

Amount

The monetary value is not established.

Not reviewedUnresolved

Currency and prices

The currency and price basis are unclear.

Not reviewedUnresolved

Period and unit

The period and unit of the monetary estimate are unclear.

Not reviewedUnresolved

Realization

Whether the monetary value was realized is unclear.

Not reviewedUnresolved

Recipients and payers

The recipients and payers are unclear.

Not reviewedUnresolved

Gross or net

Whether the monetary figure includes costs is unclear.

Not reviewedUnresolved

Included costs

The costs included in the estimate are unclear.

Not reviewedUnresolved

Comparison

The financial comparison is not established.

Not reviewedUnresolved

Method

The method used to calculate monetary value is unclear.

Not reviewedUnresolved

Return and payback

The return on investment or payback period is not established.

Not reviewedUnresolved

People and places

Participants

Developer: DeepMind. Operator: Uppsala University (Carlsson laboratory, Science for Life Laboratory) and Karolinska Institutet (Svenningsson laboratory).

Awaiting review

Jurisdictions

Benefit: Uppsala and Stockholm, Sweden. Developer: United Kingdom. Operator: Sweden.

Awaiting review

Ownership and control

Unresolved

Not reviewedUnresolved

Dependencies

Unresolved

Not reviewedUnresolved

Cross-border connections

Unresolved

Not reviewedUnresolved

Geopolitical implications

The geopolitical implications are unclear.

Not reviewedUnresolved

Follow-up

Conditions for replication

The predicted binding site must be accurate in the region where ligands bind. The target must have a buried pocket suited to docking.

Awaiting review

Replication attempts

1 follow-up entry. Benefit recurred: 1.

Awaiting review

Later findings

Unresolved

Not reviewedUnresolved

Availability

Unresolved

Not reviewedUnresolved

Institutional decision

A relevant institutional decision has not been established.

Not reviewedUnresolved

Grounds

The grounds for an institutional decision are unclear.

Not reviewedUnresolved

Action and result

The result of an institutional decision is not established.

Not reviewedUnresolved

Success criterion

The criterion for a successful institutional decision is unclear.

Not reviewedUnresolved

Evidence

Source numbers

AIBD-0659-source-0001

Awaiting review

Citations

Numbered references below.

Awaiting review

Language

Unresolved

Not reviewedUnresolved

Source relationships

Operator

Awaiting review

Original evidence

Unresolved

Not reviewedUnresolved

Access and versions

Unresolved

Not reviewedUnresolved

Supported findings

Unresolved

Not reviewedUnresolved

Evidence strength

The deployer's account. Sources: the deployer's peer-reviewed study. The cited evidence includes no independent source and no finding by a regulator or court. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Missing evidence

Unresolved

Not reviewedUnresolved

Grades

Assessed benefits

Society.

Awaiting review

Depth

Society: 2.

Awaiting review

Reasons

Society: The AlphaFold screen found 18 new TAAR1 agonists and a lead with antipsychotic-like effects in mice.

Awaiting review

Observed or intended

Unresolved

Not reviewedUnresolved

Rubric

Unresolved

Not reviewedUnresolved

Assessor and date

Unresolved

Not reviewedUnresolved

Alternative assessments

Unresolved

Not reviewedUnresolved

Fill

The deployer's account

Awaiting review

Entry details

Kind

The case describes an evaluation or a study. A prospective comparison of two kinds of structural models. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Field

Drug discovery.

Awaiting review

Purpose

AlphaFold was built to predict protein structures. The researchers used the predictions for drug discovery, an application by an independent group.

Awaiting review

Dates

Source published: 7 August 2024. Updated: 29 October 2026.

Awaiting review

Stage

The system was tested in a laboratory. Virtual screening with cell assays and mouse experiments. [1]

Fully reviewed

Review date: 29 October 2026.

Sources: [1]

Version

SHA-256: c900fabcb1c5…

Awaiting review

SHA-256 of the public case, its assessments, and its displayed answers and notes, excluding its own identifier and the derived coverage summary.

References

Other identifiers

Unresolved

Not reviewedUnresolved

Category mappings

Unresolved

Not reviewedUnresolved

Citable summary

Unresolved

Not reviewedUnresolved

Revisions

1 revision. Latest: 29 October 2026.

Awaiting review

Sources

  1. Peer-reviewed study Deployer

    Díaz-Holguín A, Saarinen M, Vo DD, et al. AlphaFold accelerated discovery of psychotropic agonists targeting the trace amine-associated receptor 1. Sci Adv. 2024;10(32):eadn1524.

Collections: Cross-border cases.

Cite this case

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Version c900fabcb1c5, archived in the edition of 29 October 2026

Benefit marks

Depth

The number and color show the depth of a benefit.

  1. A convenience, or time or money saved.
  2. A measurable improvement in a result or ability.
  3. A lasting change, an ability restored, or a risk removed.
  4. A serious harm averted or a serious condition resolved in time.
  5. A life or livelihood preserved, or a change documented across a population.

Beneficiary

  • Circle: a person
  • Square: an organization
  • Triangle: society

Evidence

  • Solid. A court or regulator found a benefit, or researchers independently studied it.

  • Hatched. Independent reporting.

  • Outline. Claimed by the parties. Only the people or organizations involved, or sources whose independence has not been assessed, support the benefit.

The fill changes with the evidence. The depth color stays the same.

How benefits are assessed