About
6
Publications
912
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
11
Citations
Introduction
Current institution
Education
September 2023 - June 2028
September 2019 - June 2023
Publications
Publications (6)
The generation of three-dimensional (3D) molecules based on target structures represents a cutting-edge challenge in drug discovery. Many existing approaches often produce molecules with invalid configurations, unphysical conformations, suboptimal drug-like qualities, limited synthesizability, and require extensive generation times. To address thes...
Designing innovative molecular structures tailored to specific protein targets represents a fundamental challenge in drug discovery. Most existing approaches based on graph neural networks for generating three-dimensional (3D) molecules within protein pockets often produce molecules with invalid configurations, suboptimal drug-like qualities and li...
Significant interests have recently risen in leveraging sequence-based large language models (LLMs) for drug design. However, most current applications of LLMs in drug discovery lack the ability to comprehend three-dimensional (3D) structures, thereby limiting their effectiveness in tasks that explicitly involve molecular conformations. In this stu...
Designing innovative molecular structures tailored to specific protein targets represents a fundamental challenge in drug discovery. Most existing approaches based on graph neural networks for generating three-dimensional (3D) molecules within protein pockets often produce molecules with invalid configurations, suboptimal drug-like qualities and li...
The Adenosine A2B receptor (A2BAR) is considered a novel potential target for the immunotherapy of cancer, and A2BAR antagonists have an inhibitory effect on tumor growth, proliferation, and metastasis. In our previous studies, we identified a class of benzimidazole-pyrazine scaffolds whose derivatives exhibited the antagonistic effect but lacked s...
The blockade of A2A adenosine receptor (A2AAR) activates immunostimulatory response through regulating signaling in tumor microenvironment. Thus, A2AAR has been proposed as a promising target for cancer immunotherapy. In this work, we designed a new series of benzo[4,5]imidazo[1,2-a]pyrazin-1-amine derivatives bearing an amide substitution at 3-pos...
