A precise comparison of molecular target prediction methods

We compared seven target prediction methods using annotated target–compound interaction and FDA-approved drugs. MolTarPred, using Morgan fingerprints and Tanimoto scores, outperforms others in precision, recall, and MCC for drug repurposing.

Authors

Pedro L. Ballester (ORCID: https://orcid.org/0000-0001-9928-2527)
Tiantian He (ORCID: https://orcid.org/0000-0003-4839-681X)
Klaudia Caba

Institutions

Imperial College London (GB)

Publication Details

Journal: Digital Discovery
Published: 2025-01-01
DOI: https://doi.org/10.1039/d5dd00199d
Citations: 4
Primary Topic: Computational Drug Discovery Methods
Type: article
Field-Weighted Citation Impact: 6.02

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article

A precise comparison of molecular target prediction methods

Pedro L. Ballester, Tiantian He, Klaudia Caba

Jan 1, 2025

4 citations

Digital Discovery

Computational Drug Discovery Methods

6.02

article

A precise comparison of molecular target prediction methods

Pedro L. Ballester, Tiantian He, Klaudia Caba

January 1, 2025article en

4 citations

Abstract

Digital DiscoveryVol. 4(9)

Imperial College London (GB)

Openalex Percentile: Top 4%

Computational Drug Discovery Methods

6.02

DOI Open Access PDF OpenAlex

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A precise comparison of molecular target prediction methods — Pedro L. Ballester, Tiantian He, et al. · Digital Discovery (2025) | TGRS Research Map | TGRS