Zuolong Zhang

dblp:394/4381 · DBLP profile ↗
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1ranked-venue papers
1as first author
1since 2021 · last 2024
0009-0009-2119-6464ORCID · reported

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1 · 1 first-author · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Bioinformatics and computational biology · 100%

Topics — the 2 heaviest of 2, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Bioinformatics and computational biology › molecular property prediction
binding affinity prediction
0.812024
Enhancing generalizability and performance in drug-target interaction identification by integrating pharmacophore and pre-trained models · Bioinform. 2024
Bioinformatics and computational biology › drug discovery
drug-target interaction prediction
0.812024
Enhancing generalizability and performance in drug-target interaction identification by integrating pharmacophore and pre-trained models · Bioinform. 2024

Methods — techniques the papers use, named apart from their topics

pre-trained model · 0.8pharmacophore modeling · 0.8graph neural network · 0.8context-aware feature fusion · 0.8
YearPublicationVenuePosition
2024 Enhancing generalizability and performance in drug-target interaction identification by integrating pharmacophore and pre-trained models
abstract
MOTIVATION: In drug discovery, it is crucial to assess the drug-target binding affinity (DTA). Although molecular docking is widely used, computational efficiency limits its application in large-scale virtual screening. Deep learning-based methods learn virtual scoring functions from labeled datasets and can quickly predict affinity. However, there are three limitations. First, existing methods only consider the atom-bond graph or one-dimensional sequence representations of compounds, ignoring the information about functional groups (pharmacophores) with specific biological activities. Second, relying on limited labeled datasets fails to learn comprehensive embedding representations of compounds and proteins, resulting in poor generalization performance in complex scenarios. Third, existing feature fusion methods cannot adequately capture contextual interaction information. RESULTS: Therefore, we propose a novel DTA prediction method named HeteroDTA. Specifically, a multi-view compound feature extraction module is constructed to model the atom-bond graph and pharmacophore graph. The residue concat graph and protein sequence are also utilized to model protein structure and function. Moreover, to enhance the generalization capability and reduce the dependence on task-specific labeled data, pre-trained models are utilized to initialize the atomic features of the compounds and the embedding representations of the protein sequence. A context-aware nonlinear feature fusion method is also proposed to learn interaction patterns between compounds and proteins. Experimental results on public benchmark datasets show that HeteroDTA significantly outperforms existing methods. In addition, HeteroDTA shows excellent generalization performance in cold-start experiments and superiority in the representation learning ability of drug-target pairs. Finally, the effectiveness of HeteroDTA is demonstrated in a real-world drug discovery study. AVAILABILITY AND IMPLEMENTATION: The source code and data are available at https://github.com/daydayupzzl/HeteroDTA.
Zuolong Zhang, Dazhi Long, Shengbo Chen
Bioinform.1