Repurposing drugs for the human dopamine transporter through WHALES descriptors-based virtual screening and bioactivity evaluation.

Ding Luo, Zhou Sha, Junli Mao, Jialing Liu, Yue Zhou, Haibo Wu, Weiwei Xue

Abstract read

In one paragraph

Article in Journal of pharmaceutical analysis, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

1 · What the graph read from it

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2 · The registry

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3 · Its place in the literature

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1 citing paper in PubMed.

Rational scaffold discovery for HIV-1 reverse transcriptase inhibitors via integrated in silico approaches.Molecular diversity · 2026
Article

4 · The record

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5 · Who and what money

Authors and funding

7 authors.

Ding LuoSchool of Pharmaceutical Sciences, Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, Chongqing University, Chongqing, 401331, China.

Zhou ShaSchool of Life Sciences, Chongqing University, Chongqing, 401331, China.

Junli MaoSchool of Pharmaceutical Sciences, Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, Chongqing University, Chongqing, 401331, China.

Jialing LiuSchool of Pharmaceutical Sciences, Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, Chongqing University, Chongqing, 401331, China.

Yue ZhouSchool of Pharmaceutical Sciences, Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, Chongqing University, Chongqing, 401331, China.

Haibo WuSchool of Life Sciences, Chongqing University, Chongqing, 401331, China.

Weiwei XueSchool of Pharmaceutical Sciences, Chongqing Key Laboratory of Natural Product Synthesis and Drug Research, Chongqing University, Chongqing, 401331, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Computational approaches, encompassing both physics-based and machine learning (ML) methodologies, have gained substantial traction in drug repurposing efforts targeting specific therapeutic entities. The human dopamine (DA) transporter (hDAT) is the primary therapeutic target of numerous psychiatric medications. However, traditional hDAT-targeting drugs, which interact with the primary binding site, encounter significant limitations, including addictive potential and stimulant effects. In this study, we propose an integrated workflow combining virtual screening based on weighted holistic atom localization and entity shape (WHALES) descriptors with

Indexed as

Dopamine transporterDrug repurposingMolecular descriptorsMolecular dynamics simulationVirtual screening

Identifiers

PMID40893439

DOI10.1016/j.jpha.2025.101368

PMCPMC12398837

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LicenceCC BY

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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.