Publications

Journal | Conference

2021

• Chen, J.; Cheong, H.H. and Siu, Shirley W. I.* xDeep-AcPEP: Deep Learning Method for Anticancer Peptide Activity Prediction Based on Convolutional Neural Network and Multitask Learning. Journal of Chemical Information and Modeling (2021, in press).
• Shaikh, F.; Tai, H. K.; Desai, N. and Siu, Shirley W. I.* LigTMap: Ligand and structure-based target identification and activity prediction for small molecules. Journal of Cheminformatics 2021, 13: 44.
• Wei, Ran; Wu, Qiushuang; Ai, Nana; Wang, Lei; Zhou, Mei; Shaw, Chris; Chen Tianbao; Ye Richard Dequan; Ge, Wei; Siu, Shirley W. I.; Kwok, Hang Fai. A novel bioengineered fragment peptide of Vasostatin-1 exerts smooth muscle pharmacological activities and anti-angiogenic effects via blocking VEGFR signalling pathway. Computational and Structural Biotechnology Journal 2021, 19: 2664-2675.
• Zai, Yu.; Xi, Xinping; Ye, Zhuming; Ma, Chengbang; Zhou, Mei; Chen, Xiaoling; Siu, Shirley W. I.; Chen, Tianbao; Wang, Lei; Kwok, Hang Fai. Aggregation and its influence on the bioactivities of a novel antimicrobial peptide, Temporin-PF, and its analogues. International Journal of Molecular Sciences 2021, 22, 4509.
• Bhadra, P. and Siu, Shirley W. I.* Effect of concentration, chain length, hydrophobicity, and an external electric fields on the growth of mixed alkanethiol self-assembled monolayers: A molecular dynamics study. Langmuir 2021, 37 (5): 1913–1924.

2020

• Li, Tengyue; Fong, Simon; Siu, Shirley W. I.; Yang, Xin-she; Liu, Lian-Sheng; Mohammed, Sabah. White learning methodology: A case study of cancer-related disease factors analysis in real-time PACS environment. Computer Methods and Programs in Biomedicine 2020, 197: 105724. JCR-Q1
• Wong, K. M.; Tai, H. K. and Siu, Shirley W. I.* GWOVina: A grey wolf optimization approach for rigid and flexible receptor docking. Chemical Biology & Drug Design 2020, 00: 1-14.
• Ma, R.; Ren, Z.; Li, B.; Siu, Shirley W. I.; Chen, G.; Kwok, H. F. Novel venom-based peptides (P13 and its derivative-M6) to maintain self-renewal of human embryonic stem cells by activating FGF and TGFß signaling pathways. Stem Cell Research & Therapy 2020, 11, 243. JCR-Q1
• Yan, J.; Bhadra, P.; Li, A.; Sethiya, P.; Qin, L.; Tai, H. K.; Wong, K. H.; and Siu, Shirley W. I.* Deep-AmPEP30: Improve short antimicrobial peptides prediction with deep learning. Molecular Therapy - Nucleic Acid 2020, 20, 882-894. JCR-Q1
• Chen, J. and Siu, Shirley W. I.* Machine learning approaches for quality assessment of protein structures. Biomolecules 2020, 10(4), 626. JCR-Q1
• Ma, R.; Wong, S. W.; Ge, L.; Shaw, C.; Shirley W. I. Siu and Hang Fai Kwok.* In vitro & Molecular dynamic simulation study to explore physicochemical parameters for antibacterial peptide to become potent anticancer peptide. Molecular Therapy - Oncolytics 2020, 16, 7-19. JCR-Q1

2019

• Bhadra, Pratiti and Siu, Shirley W. I.* Refined empirical force field to model protein-self assembled monolayer interactions based on AMBER14 and GAFF. Langmuir 2019, 35, 29, 9622-9633. ESI-Q1
• Liao, Q.; Gong, G.; Poon, T. C. W.; Ang, I. L.; Lei, K. M. K.; Siu, Shirley W. I; Wong, C. T. T.; Rádis-Baptista, G.; Lee, M. Y.. Combined transcriptomic and proteomic analysis reveals a diversity of venom-related and toxin-like peptides expressed in the mat anemone zoanthus natalensis (cnidaria, hexacorallia). Archives of Toxicology 2019, 93, 1745-1767. JCR-Q1
• Shaikh, Faraz; Zhao, Yuguang ; Alvarez, Luis; Iliopoulou, Maria; Lohans, Christopher; Schofield, Christopher; Padilla-Parra, Sergi ; Siu, Shirley W. I.; Fry, Elizabeth; Ren, Jingshan; Stuart, David. Structure-based in silico screening identifies a potent Ebolavirus inhibitor from a traditional chinese medicine library. Journal of Medicinal Chemistry 2019, 62, 2928-2937. JCR-Q1

2018

• Tai, Hio Kuan; Jusoh, Siti Azma; Siu, Shirley W. I.* Chaos-embedded particle swarm optimization approach for protein-ligand docking and virtual screening. Journal of Cheminformatics 2018, 10, 62. JCR-Q1
• Lin, Hang and Siu, Shirley W. I.* (2018) A hybrid cuckoo search and differential evolution approach to protein-ligand docking. International Journal of Molecular Sciences, 19 (10), 3181. ESI-Q1
• Liao, Q.; Li, S.; Siu, Shirley W. I.; Morlighem, J.-É. R. L.; Wong, C. T. T.; Wang, X.; Rádis-Baptista, G.; Lee, M.-Y.. Novel neurotoxic peptides from Protopalythoa variabilis virtually interact with voltage-gated sodium channel and display anti-epilepsy and neuroprotective activies in zebrafish. Archives of Toxicology 2018, 93, 189-206. JCR-Q1
• Shaikh, F.; He, J.; Bhadra, P.; Chen, X., Siu, Shirley W. I. (2018) TNF receptor type II as an emerging drug target for the treatment of cancer, autoimmune diseases, and graft-versus-host disease: Current perspectives and in silico search for small molecule binders. Frontiers in Immunology 2018 9, 1382. ESI-Q1
• Liao, Q.; Gong, G.; Siu, Shirley W. I.; Wong, C. T. T.; Tse, Y. C.; Rádis-Baptista, G.; Lee, M.-Y. A novel ShK-like toxic peptide from the transcriptome of the cnidarian Palythoa caribaeorum displays neuroprotection and cardioprotection in zebrafish. Toxins 2018, 10 (6): 238. JCR-Q1
• Duan, K.; Fong, S.; Siu, Shirley W. I.; Song, W.; Guan, S. S.-U. Adaptive incremental genetic algorithm for task scheduling in cloud. Symmetry 2018 10 (5), 168.
• Liao, Q.; Li, S.; Siu, Shirley W. I.; Yang, B.; Huang, C.; Chan, J.; Morlighem, J.-É.; Wong, C.; Radis-Baptista, G.; Lee, M.-Y. Novel Kunitz-like peptides discovered in the zoanthid Palythoa caribaeorum through transcriptome sequencing. Journal of Proteome Research 2018, 17 (2), 891-902. JCR-Q1
• Bhadra, P.; Yan, J.; Li, J.; Fong, S.; Siu, Shirley W. I.* AmPEP: Sequence-based prediction of antimicrobial peptides using distribution patterns of amino acid properties and random forest. Scientific Reports 2018, 8, 1697. JCR-Q1

2017

• Bhadra, P.; Siu, Shirley W. I.* Comparison of biomolecular force fields for alkanethiol self-assembled monolayer simulations. Journal of Physical Chemistry C 2017, 121 (47), 26340-26349 JCR-Q1
• Cao, H.; Ng, M. C. K.; Jusoh, S. A.; Tai, H. K.; Siu, Shirley W. I.* TMDIM: An improved algorithm for the structure prediction of transmembrane domains of bitopic dimers. Journal of Computer Aided Molecular Design 2017, 31, 855-865.

2016

• Chan, H. K.; Mak, P. I.; Siu, Shirley W. I.* Exploring the behavior of water nanodroplet on a coplanar electrowetting-on-dielectric: A molecular dynamics approach. Micro & Nano Letters 2017, 12 (7), 486-489.
• Lam, W. W. T.; Siu, Shirley W. I.* PyMOL mControl: Manipulating molecular visualization with mobile devices. Biochemistry and Molecular Biology Education 2017, 45(1), 76-83.
• Shaikh, F.; Siu, Shirley W. I.* Identification of novel natural compound inhibitors for human complement component 5A receptor by homology modeling and virtual screening. Medicinal Chemistry Research 2016, 25, 1564-1573.
• Ngai, J. C. F.; Mak, P. I.; Siu, Shirley W. I.* ProtPOS: A python package for the prediction of protein preferred orientation on a surface. Bioinformatics 2016, 32, 2537-2538. JCR-Q1

2015

• Ng, M. C. K.; Fong, Simon; Siu, Shirley W. I.* PSOVina: The hybrid particle swarm optimization algorithm for protein-ligand docking. Journal of Bioinformatics and Computational Biology 2015, 13 (3), 1541007. Most Read and Most Cited Paper in JBCB
• Wang, R.; Zhou, H.; Siu, Shirley W. I.; Gan, Y.; Wang, Y.; Ouyang, D.* Comparison of three molecular simulation approaches for cyclodextrin-ibuprofen complexation. Journal of Nanomaterials 2015, Article ID 193049. ESI-Q1
• Fong, S.*; Liang, J.; Siu, Shirley W. I.; Chan, J. H. Efficient variation-based feature selection for medical data classification. Journal of Medical Imaging and Health Informatics 2015, 5, 1093-1098.
• Fong, S.*; Siu, Shirley W. I.; Zhou, S.; Chan, J. H.; Mohammed, S.; Fiaidhi, J. Real-time analysis of vital signs using incremental data stream mining techniques with a case study of ARDS under icu treatment. Journal of Medical Imaging and Health Informatics 2015, 5, 1108-1115.

2012

• Siu, Shirley W. I.; Pluhackova, K.; Böckmann, R. A.* Optimization of the OPLS-AA force field for long hydrocarbons. Journal of Chemical Theory and Computation 2012, 8, 1459-1470. JCR-Q1
• Borisovska, M.; Schwarz, Y. N.; Narzi, D.; Siu, Shirley W. I.; Kesavan, J.; Mohrmann, R.; Böckmann, R. A.; Bruns, D.* Membrane-proximal tryptophanes of synaptobrevin II stabilize priming of secretory vesicles. Journal of Neuroscience 2012, 32, 15983-15997. JCR-Q1

2010

• Wang, L.; Siu, Shirley W. I.; Gu, W.; Helms, V.* Downhill binding energy surface of the barnase-barstar complex. Biopolymers 2010, 93, 977–985.
• Jusoh, S. A.; Welsch, C.; Siu, Shirley W. I.; Böckmann, R. A.; Helms, V.* Contribution of charged and polar residues for the formation of the E1-E2 heterodimer from Hepatitis C Virus. Journal of Molecular Modeling 2010, 16, 1625-1637.

2009

• Siu, Shirley W. I.; Böckmann, R. A.* Low free energy barrier for ion permeation through double-helical gramicidin. Journal of Physical Chemistry B 2009, 113, 3195-3202. ESI-Q1
• Vacha, R.; Siu, Shirley W. I.; Petrov, M.; Böckmann, R. A., Barucha-Kraszewska, J.; Jurkiewicz, P.; Hof, M.; Berkowitz, M. L.; Jungwirth, P.* Effects of alkali cations and halide anions on the DOPC lipid membrane. Journal of Physical Chemistry A 2009, 113, 7235-7243. ESI-Q1

2008

• Narzi, D.; Siu, Shirley W. I.; Stirnimann, C. U.; Grimshaw, J. P.A.; Glockshuber, R.; Capitani, G.; Böckmann, R. A.* Evidence for proton shuffling in a thioredoxin-like protein during catalysis. Journal of Molecular Biology 2008, 382, 978-986. JCR-Q1
• Siu, Shirley W. I.; Vacha, R.; Jungwirth, P.; Böckmann. R. A.* Biomolecular simulations of membranes: Physical properties from different force fields. Journal of Chemical Physics 2008, 128, 125103. Selected for April issue of Virtual Journal of Biological Physics Research. ESI-Q1

2007

• Siu, Shirley W. I. and Böckmann, R. A.* Electric field effects on membranes: gramicidin A as a test ground. Journal of Structural Biology 2007 157, 545-556. JCR-Q1

2006

• Antes, I.+*; Siu, Shirley W. I.+; Lengauer, T. DynaPred: A structure and sequence based method for the prediction of MHC class I binding peptide sequences and conformations. Bioinformatics 2006, 22 (14), e16-e24. JCR-Q1 +equal contributions

#conference

Conference

2020

• Chen, J.; Cheong, H. H and Siu, Shirley W. I. BESTox: A convolutional neural network regression model based on binary-encoded SMILES for acute oral toxicity prediction of chemical compounds. In: Martín-Vide C., Vega-Rodríguez M., Wheeler T. (eds) Algorithms for Computational Biology. AlCoB 2020. Lecture Notes in Computer Science, vol 12099. Springer, Cham
• Ao, M. C. and Siu, Shirley W. I. Evaluating variants of firefly algorithm for ligand pose prediction in protein-ligand docking program. In Proceedings of the 12th International Conference on Bioinformatics and Biomedical Technology (ICBBT2020), accepted.
• Gao, L. and Siu, Shirley W. I. Study of data imbalanced problem in protein-peptide binding prediction. In Proceedings of the 12th International Conference on Bioinformatics and Biomedical Technology (ICBBT2020), accepted.

2016

• Tai, H. K.; Lin, H.; Siu, Shirley W. I. Improving the efficiency of psovina for protein-ligand docking by two-stage local search. In the Proceeding of the 2016 IEEE Congress on Evolutionary Computation (CEC2016), Vancouver, Canada, July 24-29, 2016.

2015

• Ngai, J. C. F.; Mak, P. I.; Siu, Shirley W. I. Predicting favorable protein docking poses on a solid surface by particle swarm optimization. In the Proceedings of the 2015 IEEE Congress on Evolutionary Computation (CEC2015), 2745-2752, Sendai, Japan, May 25-28, 2015.

2013

• Siu, Shirley W. I.; Wong, T. K. F.; Fong, S. Comparison of cutoff strategies for geometrical features in machine learning-based scoring functions. Proceedings of the 9th International Conference on Advanced Data Mining and Applications (ADMA2013), Hangzhou, China, December 14-16, 2013, LNAI 8347, 336-347, Springer, 2013.

2001-2009

• Wang, R.; Siu, Shirley W. I.; Böckmann, R. A. Fine-grained protein mutation extraction from biological literature. Proceedings of International Conference on Electronic Computer Technology (ICECT-2009), Macau, 2009.
• Leung, A.; Fong, S.; Siu, Shirley W. I. Smart card-based irregular access patterns detection system. IEEE International Conference on e-Technology, e-Commerce and e-Service (EEE 2004), Taipei, Taiwan, 28-31 March 2004, pp.546-553.
• Fong, S.; Siu, Shirley W. I. An integrative framework of predictive mining methods for medical prognosis. IASTED the 2nd International Conference on Biomedical Engineering (BioMED 2004), Innsbruck, Austria, 16-18 February 2004.
• Fong, S.; Siu, Shirley W. I.; Sun, A. Market watcher agent for e-commerce. IASTED the International Conference on Artificial Intelligence and Applications (AIA 2004), Innsbruck, Austria, 16-18 February 2004.
• Leung, A.; Fong, S.; Siu, Shirley W. I. Smart card-based identification and access control model with real-time suspicious action detection mechanism. IASTED The International Conference on Artificial Intelligence and Applications (AIA 2004), Innsbruck, Austria, 16-18 February 2004.
• Siu, Shirley W. I.; Fong, S.; Guo, Z. S.; Si Tou, K. F. Context-aware for service discovery in ad hoc environment. IASTED Intl. Conf. on Wireless and Optical Communication (WOC-2003), Banff, Canada, 14-16 July, 2003.
• Siu, Shirley W. I.; H. M. Au. Solution for electronic ticket in mobile media. Proceedings of Macau IT Week 2002 Seminar Series, Macau, Oct 4-6 2002.
• Siu, Shirley W. I.; Guo, Z. S.; Fong, S.; Zhuang, Y. Extending e-ticketing service with mobile transactions. Proceedings of the 1st International Conference on Information Technology and Applications (ICITA-2002), Bathurst, Australia, Nov. 25-29, 2002.
• Fong, S.; Siu, Shirley W. I.; Sun, A., WebSpy: Retrieving web contents for e-business intelligence. Proceedings of the 1st International Conference on Information Technology and Applications (ICITA-2002), Bathurst, Australia, Nov. 25-29, 2002.
• Guo, Z. S.; Siu, Shirley W. I.; Wong, C. T. Full-scale online event ticketing system - the design and implementation. Proceeding of the 13th Chinese Process Control Conference, Macau and ZhuHai, China, Jul 29-Aug 2, 2002.
• Siu, Shirley W. I.; Guo, Z. S. Application of electronic ticket to online trading with smart card technology. Proceedings of the 6th INFORMS Conference on Information Systems and Technology (CIST-2001), Miami Beach, Florida, U.S., Nov.3-4 2001, pp.222-239.