Experimental Validation Capacity in Artificial Intelligence Drug Discovery

Artificial intelligence can lower the cost of generating drug candidates, leaving research teams with a capacity decision: which experiments should they run in-house, and which should they contract out? I develop a model of complementary research and development stages that links this choice to the responsiveness of laboratory capacity and the value of experimental feedback. A clinical registry analysis compares 14 artificial intelligence-linked assets with 67 contemporaneous controls selected without using advancement outcomes. Ten of the 14 linked assets and 27 of the 67 controls entered Phase II or later, an equally weighted matched difference of 31.4 percentage points. The comparison describes early clinical advancement in the observed sample. A separate automated protein-engineering case illustrates how laboratory throughput can govern the pace of iterative design. The managerial implications distinguish feedback-intensive assays that can justify in-house capacity, standardized or specialist assays that suit external providers, and hybrid arrangements that keep core experiments close to the design team. The framework identifies turnaround time, repeat runs, and rights to reuse experimental data as inputs to capacity decisions. The clinical comparison does not estimate the relative performance of the three arrangements.

Authors

Publication Details

Journal
Zenodo (CERN European Organization for Nuclear Research)
Published
2026-11-08
DOI
https://doi.org/10.5281/zenodo.24040861
Primary Topic
Computational Drug Discovery Methods
Type
preprint
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preprint

Experimental Validation Capacity in Artificial Intelligence Drug Discovery

Fuli Yang
3 links
Zenodo (CERN European Organization for Nuclear Research)
Computational Drug Discovery Methods
preprint

Experimental Validation Capacity in Artificial Intelligence Drug Discovery

Fuli Yang
preprint en

Abstract

Artificial intelligence can lower the cost of generating drug candidates, leaving research teams with a capacity decision: which experiments should they run in-house, and which should they contract out? I develop a model of complementary research and development stages that links this choice to the responsiveness of laboratory capacity and the value of experimental feedback. A clinical registry analysis compares 14 artificial intelligence-linked assets with 67 contemporaneous controls selected without using advancement outcomes. Ten of the 14 linked assets and 27 of the 67 controls entered Phase II or later, an equally weighted matched difference of 31.4 percentage points. The comparison describes early clinical advancement in the observed sample. A separate automated protein-engineering case illustrates how laboratory throughput can govern the pace of iterative design. The managerial implications distinguish feedback-intensive assays that can justify in-house capacity, standardized or specialist assays that suit external providers, and hybrid arrangements that keep core experiments close to the design team. The framework identifies turnaround time, repeat runs, and rights to reuse experimental data as inputs to capacity decisions. The clinical comparison does not estimate the relative performance of the three arrangements.

Zenodo (CERN European Organization for Nuclear Research)
Industry, innovation and infrastructure
Computational Drug Discovery Methods
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