Evidence map›Paper›PMID 37314632›Full record

ArticleJournal of computer-aided molecular design2023

Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease.

Rohith Anand Varikoti, Katherine J Schultz, Chathuri J Kombala, Agustin Kruel, Kristoffer R Brandvold, Mowei Zhou, Neeraj Kumar

Abstract read
PubMed Publisher
In one paragraph

Article in Journal of computer-aided molecular design, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing 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

3 citing papers in PubMed.

  1. Review
  2. Article
  3. Article
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

7 authors.

Rohith Anand VarikotiEarth and Biological Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd, Richland, WA, 99352, USA.
Katherine J SchultzEarth and Biological Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd, Richland, WA, 99352, USA.
Chathuri J KombalaEarth and Biological Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd, Richland, WA, 99352, USA.
Agustin KruelEarth and Biological Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd, Richland, WA, 99352, USA.
Kristoffer R BrandvoldEarth and Biological Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd, Richland, WA, 99352, USA.
Mowei ZhouEarth and Biological Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd, Richland, WA, 99352, USA.
Neeraj KumarEarth and Biological Sciences Directorate, Pacific Northwest National Laboratory, 902 Battelle Blvd, Richland, WA, 99352, USA. neeraj.kumar@pnnl.gov.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Identification of potential therapeutic candidates can be expedited by integrating computational modeling with domain aware machine learning (ML) models followed by experimental validation in an iterative manner. Generative deep learning models can generate thousands of new candidates, however, their physiochemical and biochemical properties are typically not fully optimized. Using our recently developed deep learning models and a scaffold as a starting point, we generated tens of thousands of compounds for SARS-CoV-2 M

Indexed as

COVID-19SARS-CoV-2Antiviral AgentsCoronavirus 3C ProteasesHumansMolecular Docking SimulationMolecular Dynamics SimulationProtease Inhibitors3C-like proteinase, SARS-CoV-2Antiviral AgentsCoronavirus 3C ProteasesProtease InhibitorsDeep learningLead optimizationMolecular dockingQuantitative structure activity relationshipScaffold

Identifiers

PMID37314632

What OpenQuestion holds

Textmetadata
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 OpenQuestion graph.