Article
Biochemical Research Methods
Nafiseh Sedaghat, Tamon Stephen, Leonid Chindelevitch
Summary: This article addresses the problem of computing EFMs and MCSs in metabolic networks. It proposes a method based on monotone Boolean functions and presents six techniques to optimize the computation process. The proposed improvements significantly reduce the running time, as demonstrated by applying them to various models.
JOURNAL OF COMPUTATIONAL BIOLOGY
(2023)
Article
Mechanics
Edwin Rodriguez-Horta, Alejandro Lage-Castellanos, Roberto Mulet
Summary: By studying the ancestral sequence reconstruction problem using global co-evolutionary models, it was found that intra-species correlations must be taken into account for proper reconstruction of ancestral sequences within a wide range of parameters. Additionally, a reconstruction algorithm outperformed traditional schemes for sequences with discrete elements.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2022)
Review
Pharmacology & Pharmacy
Shuang Xiang, Shukai Song, Haotian Tang, Jeff B. Smaill, Aiqun Wang, Hua Xie, Xiaoyun Lu
Summary: Dysregulation of TBK1 can lead to various diseases, prompting the need for TBK1 inhibitors as potential therapeutic agents. Promising small-molecule inhibitors of TBK1 have been highlighted in this review.
DRUG DISCOVERY TODAY
(2021)
Review
Pharmacology & Pharmacy
Lubna Maryam, Salman Sadullah Usmani, Gajendra P. S. Raghava
Summary: This article reviews over 50 computational resources developed in the past two decades for forecasting antibiotic resistance (AR) associated mutations, genes, and genomes, with most of them based on similarity-search tools such as BLAST and HMMER. In addition, methods have been developed to predict the inhibition potential of antibiotics against bacterial strains and to manage the treatment of AR associated diseases.
DRUG DISCOVERY TODAY
(2021)
Review
Pharmacology & Pharmacy
Yu Tang, Xiaobing Li, Yanguang Cao
Summary: Factors such as antibody clearance and target affinity can influence antibodies' effective doses for specific indications. A dimensionless metric called TEAR was used to normalize therapeutic doses for direct and quantitative comparisons. The study highlights the importance of antibodies' modes of action in determining therapeutic doses and dose selections.
DRUG DISCOVERY TODAY
(2021)
Article
Astronomy & Astrophysics
Zoe Ansari, Adriano Agnello, Christa Gall
Summary: This study aimed to resolve model degeneracies and separate intrinsic physical properties of astrophysical sources from extrinsic systematics using mixture density networks. The method demonstrated competitive performance in producing full probability distributions for photo-z estimates and can be applied to wide-field surveys with varying extinction levels.
ASTRONOMY & ASTROPHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Samuel Lindsay, Libero Bartolotti, Yumin Li
Summary: The Ca2+-dependent membrane-binding of A2t plays a critical role in various biological processes. Two models were created to simulate A2t-membrane binding and the conformational changes were analyzed. The MMGBSA results showed that R63 of p11 was the primary contributor to the p11-membrane interaction. The TS model provided valuable insights and a more complete understanding of the A2t-membrane interaction.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Computer Science, Artificial Intelligence
Serbulent Unsal, Heval Atas, Muammer Albayrak, Kemal Turhan, Aybar C. Acar, Tunca Dogan
Summary: This Analysis compares the performances and advantages of recent deep learning approaches in protein prediction tasks and finds that they show promising results in extracting complex sequence-structure-function relationships.
NATURE MACHINE INTELLIGENCE
(2022)
Article
Biochemical Research Methods
Gokce Uludogan, Elif Ozkirimli, Kutlu O. Ulgen, Nilgun Karal, Arzucan Ozgur
Summary: The article introduces a method that utilizes pretrained biochemical language models to initialize targeted molecule generation models and proposes two warm start strategies. The results show that utilizing pretrained models can improve model performance, and the one-stage strategy has better generalization ability in compound generation.
Article
Medicine, General & Internal
Yongliang Wang, Hongtao Yuan, Maojun Zhao, Li Fang
Summary: This study aimed to identify gene expression signature in biliary atresia (BA) using weighted gene co-expression network analysis. The results revealed a strong positive correlation between a specific gene module (brown module) and BA. Functional enrichment analysis showed that the module genes were involved in biological processes, metabolic pathways, and cell adhesion molecules. The combination of keratin 7 (KRT7) and C-X-C motif chemokine ligand 8 (CXCL8) was identified as a potential diagnostic model for BA.
Article
Multidisciplinary Sciences
Alex Albaugh, Geyao Gu, Todd R. Gingrich
Summary: Simulations can unravel the complex relationship between molecular structure and function. In this study, we demonstrate how slight changes in a molecular motor's structure can reverse its typical dynamic behavior using molecular simulations. These findings highlight the potential of molecular simulation in guiding the development of artificial molecular motors.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2023)
Article
Biochemical Research Methods
An-Phi Nguyen, Stefania Vasilaki, Maria Rodriguez Martinez
Summary: Interpretability is crucial for machine learning models in critical scenarios. We propose FLAN, a structurally constrained deep neural network that processes each input feature separately, allowing users to estimate the effect of each feature independently.
BRIEFINGS IN BIOINFORMATICS
(2023)
Review
Biochemical Research Methods
Lun Hu, Xiaojuan Wang, Yu-An Huang, Pengwei Hu, Zhu-Hong You
Summary: This paper reviews recent efforts towards developing effective computational models for predicting protein-protein interactions (PPIs). It introduces algorithms for learning computational models for PPI prediction and classifies these models into different categories. Different validation schemes and metrics for evaluating prediction performance are discussed, as well as the use of biological databases in extensive experiments to compare different prediction models. Finally, open issues in PPI prediction for future work are presented, discussing how tackling these issues can lead to improved performance.
BRIEFINGS IN BIOINFORMATICS
(2021)
Article
Immunology
David Brown, Michael Altermatt, Tatyana Dobreva, Sisi Chen, Alexander Wang, Matt Thomson, Viviana Gradinaru
Summary: Engineered variants of recombinant adeno-associated viruses are rapidly being developed to meet the demand for gene therapy delivery vehicles with specific cell-type and tissue tropisms. An experimental and computational single-cell RNA sequencing pipeline has been developed to characterize barcoded rAAV pools at high resolution, revealing both confirmed and unidentified AAV capsid targeting biases.
FRONTIERS IN IMMUNOLOGY
(2021)
Review
Cell Biology
Namid R. Stillman, Roberto Mayor
Summary: Understanding the mechanisms of cell coordination in differentiation and migration is crucial for comprehending wound healing, disease progression, and developmental biology. Mathematical models have played an essential role in testing and improving our understanding, including the models of cells as soft spherical particles, reaction-diffusion systems linking cell movement to environmental factors, and multi-scale multi-physics simulations combining rule-based models with continuum laws. However, mathematical models often lack strong data relation or have excessive parameters, leading to weakly constrained model behavior. Recent advancements in machine learning provide new approaches for model derivation and deployment. This review explores examples of mathematical models in developmental biology, such as cell migration, and how these models can be integrated with recent machine learning methods.
SEMINARS IN CELL & DEVELOPMENTAL BIOLOGY
(2023)
Article
Chemistry, Analytical
Daniel Petras, Louis-Felix Nothias, Robert A. Quinn, Theodore Alexandrov, Nuno Bandeira, Amina Bouslimani, Gabriel Castro-Falcon, Liangyu Chen, Tam Dang, Dimitrios J. Floros, Vivian Hook, Neha Garg, Nicole Haffner, Yike Jiang, Clifford A. Kapono, Irina Koester, Rob Knight, Christopher A. Leber, Tie-Jun Ling, Tal Luzzatto-Knaan, Laura-Isobel McCall, Aaron P. McGrath, Michael J. Meehan, Jonathan K. Merritt, Robert H. Mills, Jamie Morton, Sonia Podvin, Ivan Protsyuk, Trevor Purdy, Kendall Satterfield, Stephen Searles, Sahil Shah, Sarah Shires, Dana Steffen, Margot White, Jelena Todoric, Robert Tuttle, Aneta Wojnicz, Valerie Sapp, Fernando Vargas, Jin Yang, Chao Zhang, Pieter C. Dorrestein
ANALYTICAL CHEMISTRY
(2016)
Article
Oncology
Shilpa Kulkarni, Antonius Koller, Kartik M. Mani, Ruofeng Wen, Alan Alfieri, Subhrajit Saha, Jian Wang, Purvi Patel, Nuno Bandeira, Chandan Guha, Emily I. Chen
INTERNATIONAL JOURNAL OF RADIATION ONCOLOGY BIOLOGY PHYSICS
(2016)
Article
Biochemical Research Methods
Adrian Guthals, Yutian Gan, Laura Murray, Yongmei Chen, Jeremy Stinson, Gerald Nakamura, Jennie R. Lill, Wendy Sandoval, Nuno Bandeira
JOURNAL OF PROTEOME RESEARCH
(2017)
Article
Biochemistry & Molecular Biology
Eric W. Deutsch, Attila Csordas, Zhi Sun, Andrew Jarnuczak, Yasset Perez-Riverol, Tobias Ternent, David S. Campbell, Manuel Bernal-Llinares, Shujiro Okuda, Shin Kawano, Robert L. Moritz, Jeremy J. Carver, Mingxun Wang, Yasushi Ishihama, Nuno Bandeira, Henning Hermjakob, Juan Antonio Vizcaino
NUCLEIC ACIDS RESEARCH
(2017)
Letter
Biotechnology & Applied Microbiology
Yasset Perez-Riverol, Mingze Bai, Felipe da Veiga Leprevost, Silvano Squizzato, Young Mi Park, Kenneth Haug, Adam J. Carroll, Dylan Spalding, Justin Paschall, Mingxun Wang, Noemi del-Toro, Tobias Ternent, Peng Zhang, Nicola Buso, Nuno Bandeira, Eric W. Deutsch, David S. Campbell, Ronald C. Beavis, Reza M. Salek, Ugis Sarkans, Robert Petryszak, Maria Keays, Eoin Fahy, Manish Sud, Shankar Subramaniam, Ariana Barbera, Rafael C. Jimenez, Alexey I. Nesvizhskii, Susanna-Assunta Sansone, Christoph Steinbeck, Rodrigo Lopez, Juan A. Vizcaino, Peipei Ping, Henning Hermjakob
NATURE BIOTECHNOLOGY
(2017)
Article
Multidisciplinary Sciences
Kerstin Scheubert, Franziska Hufsky, Daniel Petras, Mingxun Wang, Louis-Felix Nothias, Kai Duehrkop, Nuno Bandeira, Pieter C. Dorrestein, Sebastian Boecker
NATURE COMMUNICATIONS
(2017)
Article
Biology
Tal Luzzatto-Knaan, Neha Garg, Mingxun Wang, Evgenia Glukhov, Yao Peng, Gail Ackermann, Amnon Amir, Brendon M. Duggan, Serger Ryazanov, Lena Gerwick, Rob Knight, Theodore Alexandov, Nuno Bandeira, William H. Gerwick, Pieter C. Dorrestein
Article
Multidisciplinary Sciences
Dilza Trevisan-Silva, Aline V. Bednaski, Juliana S. G. Fischer, Silvio S. Veiga, Nuno Bandeira, Adrian Guthals, Fabricio K. Marchini, Felipe V. Leprevost, Valmir C. Barbosa, Andrea Senff-Ribeiro, Paulo C. Carvalho
Article
Biochemistry & Molecular Biology
Mingxun Wang, Jian Wang, Jeremy Carver, Benjamin S. Pullman, Seong Won Cha, Nuno Bandeira
Article
Biochemical Research Methods
Eric W. Deutsch, Yasset Perez-Riverol, Robert J. Chalkley, Mathias Wilhelm, Stephen Tate, Timo Sachsenberg, Mathias Walzer, Lukas Kall, Bernard Delanghe, Sebastian Boecker, Emma L. Schymanski, Paul Wilmes, Viktoria Dorfer, Bernhard Kuster, Pieter-Jan Volders, Nico Jehmlich, Johannes P. C. Vissers, Dennis W. Wolan, Ana Y. Wang, Luis Mendoza, Jim Shofstahl, Andrew W. Dowsey, Johannes Griss, Reza M. Salek, Steffen Neumann, Pierre-Alain Binz, Henry Lam, Juan Antonio Vizcaino, Nuno Bandeira, Hannes Rost
JOURNAL OF PROTEOME RESEARCH
(2018)
Article
Biochemical Research Methods
Benjamin S. Pullman, Julie Wertz, Jeremy Carver, Nuno Bandeira
JOURNAL OF PROTEOME RESEARCH
(2018)
Article
Biochemistry & Molecular Biology
Jean-Philippe Lambert, Sarah Picaud, Takao Fujisawa, Huayun Hou, Pavel Savitsky, Liis Uuskula-Reimand, Gagan D. Gupta, Hala Abdouni, Zhen-Yuan Lin, Monika Tucholska, James D. R. Knight, Beatriz Gonzalez-Badillo, Nicole St-Denis, Joseph A. Newman, Manuel Stucki, Laurence Pelletier, Nuno Bandeira, Michael D. Wilson, Panagis Filippakopoulos, Anne-Claude Gingras
Article
Microbiology
Robert A. Quinn, Sandeep Adem, Robert H. Mills, William Comstock, Lindsay DeRight Goldasich, Gregory Humphrey, Alexander A. Aksenov, Alexei V. Melnik, Ricardo da Silva, Gail Ackermann, Nuno Bandeira, David J. Gonzalez, Doug Conrad, Anthony J. O'Donoghue, Rob Knight, Pieter C. Dorrestein
Article
Biochemical Research Methods
Eric W. Deutsch, Lydie Lane, Christopher M. Overall, Nuno Bandeira, Mark S. Baker, Charles Pineau, Robert L. Moritz, Fernando Corrales, Sandra Orchard, Jennifer E. Van Eyk, Young-Ki Paik, Susan T. Weintraub, Yves Vandenbrouck, Gilbert S. Omenn
JOURNAL OF PROTEOME RESEARCH
(2019)
Article
Microbiology
Neha Garg, Mingxun Wang, Embriette Hyde, Ricardo R. da Silva, Alexey V. Melnik, Ivan Protsyuk, Amina Bouslimani, Yan Wei Lim, Richard Wong, Greg Humphrey, Gail Ackermann, Timothy Spivey, Sharon S. Brouha, Nuno Bandeira, Grace Y. Lin, Forest Rohwer, Douglas J. Conrad, Theodore Alexandrov, Rob Knight, Pieter C. Dorrestein
CELL HOST & MICROBE
(2017)