Evidence map›Paper›PMID 36211981›Full record

ArticleArtificial intelligence in the life sciences2022

The Commoditization of AI for Molecule Design.

Fabio Urbina, Sean Ekins

Abstract read
In one paragraph

Article in Artificial intelligence in the life sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.

0numbers the graph read from it
0cells of the map it votes in
4citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

4 citing papers in PubMed.

  1. Review
  2. AI in drug discovery: A wake-up call.Drug discovery today · 2023
    Article
  3. Article
  4. Multi-Omics Techniques for Soybean Molecular Breeding.International journal of molecular sciences · 2022
    Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

2 authors.

Fabio UrbinaCollaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, NC 27606, USA.
Sean EkinsCollaborations Pharmaceuticals, Inc., 840 Main Campus Drive, Lab 3510, Raleigh, NC 27606, USA.

Funding

Centralized assay datasets for modelling support of small drug discovery organizationsR44GM122196 · NIGMS · COLLABORATIONS PHARMACEUTICALS, INC. · PI EKINS, SEAN · 2018 to 2022
$3.3M
MegaTox for analyzing and visualizing data across different screening systemsR43ES031038 · NIEHS · COLLABORATIONS PHARMACEUTICALS, INC. · PI EKINS, SEAN · 2019 to 2020
$349k
MegaPredict for predicting natural product uses and their drug interactionsR43AT010585 · NCCIH · COLLABORATIONS PHARMACEUTICALS, INC. · PI EKINS, SEAN · 2019 to 2020
$225k
MegaTrans – human transporter machine learning modelsR41GM131433 · NIGMS · COLLABORATIONS PHARMACEUTICALS, INC. · PI EKINS, SEAN, WRIGHT, STEPHEN H · 2019 to 2019
$211k
NCCIH NIH HHS R43 AT010585NIEHS NIH HHS R43 ES031038NIGMS NIH HHS R41 GM131433NIGMS NIH HHS R44 GM122196
6 · The paper itself

Abstract

Anyone involved in designing or finding molecules in the life sciences over the past few years has witnessed a dramatic change in how we now work due to the COVID-19 pandemic. Computational technologies like artificial intelligence (AI) seemed to become ubiquitous in 2020 and have been increasingly applied as scientists worked from home and were separated from the laboratory and their colleagues. This shift may be more permanent as the future of molecule design across different industries will increasingly require machine learning models for design and optimization of molecules as they become "designed by AI". AI and machine learning has essentially become a commodity within the pharmaceutical industry. This perspective will briefly describe our personal opinions of how machine learning has evolved and is being applied to model different molecule properties that crosses industries in their utility and ultimately suggests the potential for tight integration of AI into equipment and automated experimental pipelines. It will also describe how many groups have implemented generative models covering different architectures, for

Indexed as

Artificial intelligencedesign-make-testmachine learningmolecule designrecurrent neural networks

Identifiers

PMID36211981
PMCPMC9541920

What Socratic holds

Textmetadata
LicenceTDM
Read underepoch 390

Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.