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Cover Feature: Diversity Oriented Strategy (DOS) for the Efficient Synthesis of Benzofuro[2,3-b]pyridine Derivatives with Anticancer Activity (ChemMedChem 3/2025)

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ChemMedChem 2025年第3期20卷

作者： Reymark Ereje Jantana Yahuafai Theeranuch Jaroenchuensiri Patcharaporn Supakijjanusorn Sukanya Unson Borwornlak Toopradab Thanyada Rungrotmongkol Somsak Pianwanit Chanat Aonbangkhen Tanatorn Khotavivattana Center of Excellence in Natural Products Department of Chemistry Faculty of Science Chulalongkorn University Pathumwan Bangkok 10330 Thailand Department of Physical Sciences College of Science University of the Philippines Baguio Baguio City 2600 Philippines Clinical Research Section Division of Research and Academic Support National Cancer Institute Bangkok 10400 Thailand Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Pathumwan Bangkok 10330 Thailand Center of Excellence in Computational Chemistry Department of Chemistry Faculty of Science Chulalongkorn University Pathumwan Bangkok 10330 Thailand

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Comparing Kernels for Predicting Protein Binding Sites from Amino Acid Sequence

Comparing Kernels for Predicting Protein Binding Sites from ...

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International Joint Conference on Neural Networks (IJCNN)

作者： Feihong Wu B. Olson D. Dobbs V. Honavar Bioinformatics and Computational Biology Graduate Program Center for Computational Intelligence Learning and Discovery Iowa State University Ames IA USA

The ability to identify protein binding sites and to detect specific amino acid residues that contribute to the specificity and affinity of protein interactions has important implications for problems ranging from rational drug design to analysis of metabolic and signal transduction networks. Support vector machines (SVM) and related kernel methods offer an attractive approach to predicting protein binding sites. An appropriate choice of the kernel function is critical to the performance of SVM. Kernel functions offer a way to incorporate domain-specific knowledge into the classifier. We compare the performance of three types of kernels functions: identity kernel, sequence-alignment kernel, and amino acid substitution matrix kernel in the case of SVM classifiers for predicting protein-protein, protein-DNA and protein-RNA binding sites. The results show that the identity kernel is quite effective in on all three tasks. The substitution kernel based on amino acid substitution matrices that take into account structural or evolutionary conservation or physicochemical properties of amino acids yields modest improvement.

关键词： Kernel Proteins Amino acids Support vector machines Support vector machine classification Matrices Drugs Signal design Signal analysis Signal processing

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Influence of conformational change of chain unit on the intrinsic negative thermal expansion of polymers

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Chinese Chemical Letters 2021年第4期32卷 1515-1518页

作者： Qiangsheng Sun Ke Jin Yuhui Huang Jia Guo Thanyada Rungrotmongkol Phornphimon Maitarad Changchun Wang State Key Laboratory of Molecular Engineering of Polymers and Department of Macromolecular Science Fudan UniversityShanghai 200433.China Biocatalyst and Environmental Biotechnology Research Unit Department of BiochemistryFaculty of Science and Program in Bioinformatics and Computational BiologyGraduate SchoolChulalongkom UniversityBangkok 10330Thailand Research Center of Nano Science and Technology Shanghai UniversityShanghai 200444China

Negative thermal expansion(NTE) behavior has roused wide interest for the control of thermomechanical properties of functional *** NTE behaviors have been found in kinds of compounds,it remains challenging for polymers to achieve intrinsic NTE *** this work,we systematically studied the conformational change of dibenzocyclooctadiene(DBCOD) derivatives between chair(C) and twist-boat(TB) forms based on density-functional theo ry(DFT) calculations,and found clear evidence of the relationship between the structure of DBCOD units and the thermal contraction behavior of the related *** order to obtain the polymer with NTE property,two conditions should be met for the thermal contracting DBCOD related units as follows:(i) the TB conformation can turn into C conformation as the temperature increases,and(ii) the volume of C conformation is smaller than that of TB *** rule should offer a guidance to exploration of the new intrinsic NTE polymers in the future.

关键词： Negative thermal expansion Conformational change Polyarylamides Density-functional theory Dibenzocyclooctadiene

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Structural characterization of RNA-binding sites of proteins: Preliminary results

Structural characterization of RNA-binding sites of proteins...

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IEEE International Conference on bioinformatics and Biomedicine Workshops (BIBMW)

作者： Fadi Towfic David C. Gemperline Cornelia Caragea Feihong Wu Drena Dobbs Vasant Honavar Bioinformatics and Computational Biology Graduate Program Iowa State University Ames IA USA Department of Biology Department of Chemistry Carthage College Kenosha WI USA Department of Computer Science Iowa State University Ames IA USA Department of Genetics Development and Cell Biology Bioinformatics and Computational Biology Graduate Program Iowa State University Ames IA USA Department of Computer Science Bioinformatics and Computational Biology Graduate Program Iowa State University Ames IA USA

We explore whether protein-RNA interfaces differ from non-interfaces in terms of their structural features and whether structural features vary according to the type of the bound RNA (e.g., mRNA, siRNA...etc), using a non-redundant dataset of 147 protein chains extracted from protein-RNA complexes in the protein data bank. Our analysis of surface roughness, solid angle and CX value of amino acid residues for each of the protein chains in the dataset shows that: The protein-RNA interface residues tend to be protruding compared to non-interface residues and tend to have higher surface roughness and exhibit moderately convex or concave solid angles. Furthermore, the protein chains in protein-RNA interfaces that contain Viral RNA and rRNA significantly differ from those that contain dsRNA, mRNA siRNA, snRNA, SRP RNA and tRNA with respect to their CX values. The results of this analysis sug gests the possibility of using such structural features to reliably identify protein-RNA interface residues when the structure of the protein is available but the structures of complexes formed by the protein with RNA are not.

关键词： RNA Protein engineering biology computing Amino acids bioinformatics Computer interfaces Rough surfaces Surface roughness Solids Machine learning

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Large-scale analysis of human heavy chain V(D)J recombination patterns

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Immunome Research 2008年第1期4卷 1-10页

作者： Volpe, Joseph M Kepler, Thomas B Center for Computational Immunology Duke University Durham NC United States Department of Immunology Duke Univeristy Medical Center Durham NC United States Department of Biostatistics and Bioinformatics Duke Univeristy Medical Center Durham NC United States Institute of Statistics and Decision Sciences Duke Univeristy Durham NC United States Computational Biology and Bioinformatics Graduate Program Institute for Genome Sciences and Policy Duke Univeristy Durham NC United States

Background. The processes involved in the somatic assembly of antigen receptor genes are unique to the immune system and are driven largely by random events. Subtle biases, however, may exist and provide clues to the molecular mechanisms involved in their assembly and selection. Large-scale efforts to provide baseline data about the genetic characteristics of immunoglobulin (Ig) genes and the mechanisms involved in their assembly have recently become possible due to the rapid growth of genetic databases. Results. We gathered and analyzed nearly 6,500 productive human Ig heavy chain genes and compared them with 325 non-productive Ig genes that were originally rearranged out of frame and therefore incapable of being biased by selection. We found evidence for differences in n-nucleotide tract length distributions which have interesting interpretations for the mechanisms involved in n-nucleotide polymerization. Additionally, we found striking statistical evidence for pairing preferences among D and J segments. We present a statistical model to support our hypothesis that these pairing biases are due to multiple sequential D-to-J rearrangements. Conclusion. We present here the most precise estimates of gene segment usage frequencies currently available along with analyses regarding n-nucleotide distributions and D-J segment pair preferences. Additionally, we provide the first statistical evidence that sequential D-J recombinations occur at the human heavy chain locus during B-cell ontogeny with an approximate frequency of 20%.

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Parsimonious reconstruction of network evolution

Parsimonious reconstruction of network evolution

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Lecture Notes in Computer Science

作者： Patro, Rob Sefer, Emre Malin, Justin Marçais, Guillaume Navlakha, Saket Kingsford, Carl Center for Bioinformatics and Computational Biology University of Maryland College Park MD 20742 United States Department of Computer Science University of Maryland College Park MD 20742 United States Computational Biology Bioinformatics and Genomics Concentration Biological Sciences Graduate Program University of Maryland College Park MD 20742 United States Program in Applied Mathematics Statistics and Scientific Computation University of Maryland College Park MD 20742 United States School of Computer Science Carnegie Mellon University Pittsburgh PA 15213 United States

ISBN: (纸本)9783642230370

We consider the problem of reconstructing a maximally parsimonious history of network evolution under models that support gene duplication and loss and independent interaction gain and loss. We introduce a combinatorial framework for encoding network histories, and we give a fast procedure that, given a set of duplication histories, in practice finds network histories with close to the minimum number of interaction gain or loss events. In contrast to previous studies, our method does not require knowing the relative ordering of unrelated duplication events. Results on simulated histories suggest that common ancestral networks can be accurately reconstructed using this parsimony approach. © 2011 Springer-Verlag.

关键词： Genes

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Developmental systems biology flourishing on new technologies

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Journal of Genetics and Genomics 2008年第10期35卷 577-584页

作者： Jing-Dong J. Han Yi Liu Huiling Xue Kai Xia Hong Yu Shanshan Zhu Zhang Chen Wei Zhang Zheng Huang Chunyu Jin Bo Xian Jing Li Lei Hou Yixing Han Chaoqun Niu Timothy C. Alcon Chinese Academy of Sciences Key Laboratory of Molecular Developmental Biology Center for Molecular Systems Biology Institute of Genetics and Developmental Biology Chinese Academy of Sciences Beijing 100101 China Key Laboratory of Machine Perception （Ministry of Education） Peking University Beijing 100871 China Bioinformatics and Computational Biology Graduate Program Iowa State University Ames IA 50011-1040 USA

Organism development is a systems level process. It has benefited greatly from the recent technological advances in the field of systems biology. DNA microarray, phenome, interactome and transcriptome mapping, the new generation of deep sequencing technologies, and faster and better computational and modeling approaches have opened new frontiers for both systems biologists and developmental biologists to reexamine the old developmental biology questions, such as pattern formation, and to tackle new problems, such as stem cell reprogramming. As showcased in the International Developmental Systems biology Symposium organized by Chinese Academy of Sciences, developmental systems biology is flourishing in many perspectives, from the evolution of developmental systems, to the underlying genetic and molecular pathways and networks, to the genomic, epigenomic and noncoding levels, to the computational analysis and modeling. We believe that the field will continue to reap rewards into the future with these new approaches.

关键词： developmental systems biology new technologies symposium

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AI solutions for drafting in Magic: The gathering

arXiv

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arXiv 2020年

作者： Ward, Henry N. Brooks, Daniel J. Troha, Dan Mills, Bobby Khakhalin, Arseny S. Bioinformatics and Computational Biology Graduate Program University of Minnesota MinneapolisMN United States *** San DiegoCA United States Biology Program Bard College Annandale-on-HudsonNY United States

Drafting in Magic the Gathering is a sub-game within a larger trading card game, where several players progressively build decks by picking cards from a common pool. Drafting poses an interesting problem for game and AI research due to its large search space, mechanical complexity, multiplayer nature, and hidden information. Despite this, drafting remains understudied, in part due to a lack of high-quality, public datasets. To rectify this problem, we present a dataset of over 100,000 simulated, anonymized human drafts collected from ***. We also propose four diverse strategies for drafting agents, including a primitive heuristic agent, an expert-tuned complex heuristic agent, a Naive Bayes agent, and a deep neural network agent. We benchmark their ability to emulate human drafting, and show that the deep neural network agent outperforms other agents, while the Naive Bayes and expert-tuned agents outperform simple heuristics. We analyze the accuracy of AI agents across the timeline of a draft, and describe unique strengths and weaknesses for each approach. This work helps to identify next steps in the creation of humanlike drafting agents, and can serve as a benchmark for the next generation of drafting bots. Copyright © 2020, The Authors. All rights reserved.

关键词： Deep neural networks

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A Study of Classification Techniques Based on Spike Protein Sequences of MERS-CoV 23

A Study of Classification Techniques Based on Spike Protein ...

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Proceedings of the 2023 10th International Conference on Biomedical and bioinformatics Engineering

作者： Hayeon Kim Myeongji Cho Hyeon S. Son Laboratory of Computational Biology & Bioinformatics Graduate School of Public Health Seoul National University Republic of Korea and Institute of Health and Environment Seoul National University Republic of Korea Laboratory of Computational Biology & Bioinformatics Graduate School of Public Health Seoul National University Republic of Korea Laboratory of Computational Biology & Bioinformatics Graduate School of Public Health Seoul National University Republic of Korea Institute of Health and Environment Seoul National University Republic of Korea and Interdisciplinary Graduate Program in Bioinformatics College of Natural Science Seoul National University Republic of Korea

ISBN: (纸本)9798400708343

MERS-CoV, which belongs to the beta-coronaviruses together with SARS-CoV-2, although it has received relatively less attention by the COVID-19 pandemic, there is a sufficient possibility of new MERS-CoV lineages and variants. Previous studies have discussed the possibility of frequent recombination of MERS-CoV. We thus present a highly accurate method for the phylogenetic analysis and classification of MERS-CoV including recombinant sequences. We collected the sequences of S protein from MERS-CoV and divided them into five phylogenetic groups, of which recombinant sequences were divided into seven types. Physicochemical properties of amino acids were then calculated from the S protein sequences, and the results were used for the random forest model, Naïve Bayes classification, and k-nearest neighbor method. We also constructed several feature subsets based on the ranked amino acid properties and applied them to the random forest model. In each dataset, the amino acid physicochemical properties were ranked differently. Using this information, classification of MERS-CoV based on machine learning algorithms showed that the random forest model had the best accuracy and area under the curve compared with the k-nearest neighbor and Naïve Bayes classification methods. Several feature subsets were constructed using the correlation feature selection algorithm and applied to the random forest model. Overall, the performance of the classifier was improved compared to that when using all features. Coronaviruses including MERS-CoV continue to evolve into new forms through recombination or mutation. We thus present a method to increase the accuracy of their classification using additional information of the viral protein sequence, and confirm that a subunit consisting of optimal prominent features can improve the performance of the classifier by removing the unnecessary characteristic information.

关键词： MERS-CoV classification machine learning

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Identify Non-mutational p53 Functional Deficiency in Human Cancers

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Genomics, Proteomics & bioinformatics 2024年第5期22卷 85-98页

作者： Qianpeng Li Yang Zhang Sicheng Luo Zhang Zhang Ann L.Oberg David E.Kozono Hua Lu Jann N.Sarkaria Lina Ma Liguo Wang National Genomics Data Center China National Center for BioinformationBeijing 100101China Beijing Institute of Genomics Chinese Academy of SciencesBeijing 100101China University of Chinese Academy of Sciences Beijing 100049China Division of Computational Biology Mayo Clinic College of Medicine and ScienceRochesterMN 55905USA Department of Radiation Oncology Dana-Farber Cancer Institute and Brigham and Women's HospitalBostonMA 02215USA Department of Biochemistry&Molecular Biology and Tulane Cancer Center Tulane University School of MedicineNew OrleansLA 70112USA Department of Radiation Oncology Mayo Clinic College of Medicine and ScienceRochesterMN 55905USA Department of Biochemistry and Molecular Biology Mayo Clinic College of Medicine and ScienceRochesterMN 55905USA Bioinformatics and Computational Biology Graduate Program University of Minnesota RochesterRochesterMN 55904USA

An accurate assessment of p53's functional statuses is critical for cancer genomic ***,there is a significant challenge in identifying tumors with non-mutational p53 inactivation which is not detectable through DNA *** undetected cases are often misclassified as p53-normal,leading to inaccurate prognosis and downstream association *** address this issue,we built the support vector machine(SVM)models to systematically reassess p53's functional statuses in TP53 wild-type(TP53^(WT))tumors from multiple The Cancer Genome Atlas(TCGA)***-validation demonstrated the good performance of the SVM models with a mean area under the receiver operating characteristic curve(AUROC)of 0.9822,precision of 0.9747,and recall of *** study revealed that a significant proportion(87%-99%)of TP53^(WT) tumors actually had compromised p53 *** analyses uncovered that these genetically intact but functionally impaired(termed as predictively reduced function of p53 or TP53^(WT)-pRF)tumors exhibited genomic and pathophysiologic features akin to TP53-mutant tumors:heightened genomic instability and elevated levels of ***,patients with TP53^(WT)-pRF tumors experienced significantly shortened overall survival or progression-free survival compared to those with predictively normal function of p53(TP53^(WT)-pN)tumors,and these patients also displayed increased sensitivity to platinum-based chemotherapy and radiation therapy.

关键词： Cancer Composite expression DNA mutation Machine learning p53 deficiency

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