Article
Chemistry, Medicinal
Giorgio Amendola, Roberta Ettari, Santo Previti, Carla Di Chio, Anna Messere, Salvatore Di Maro, Stefan J. Hammerschmidt, Collin Zimmer, Robert A. Zimmermann, Tanja Schirmeister, Maria Zappala, Sandro Cosconati
Summary: In 2020, the COVID-19 pandemic posed a major threat to global health and economy, prompting unprecedented efforts in drug discovery. Through virtual screening, two new lead inhibitors with inhibitory properties were identified, offering new hope for the prevention and treatment of COVID-19.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2021)
Review
Chemistry, Multidisciplinary
Xabier Rodriguez-Martinez, Enrique Pascual-San-Jose, Mariano Campoy-Quiles
Summary: The discovery of novel high-performing materials in organic solar cells has rapidly increased efficiency, but traditional experimentation methods are unable to evaluate the vast catalog of materials efficiently. High-throughput experimental and computational methods are being utilized to accelerate the discovery of new materials, with machine-learning algorithms playing a key role in retrieving quantitative structure-activity relationships.
ENERGY & ENVIRONMENTAL SCIENCE
(2021)
Article
Multidisciplinary Sciences
Misbha Ud Din Ahmad, Alexander Fish, Jeroen Molenaar, Sridhar Sreeramulu, Christian Richter, Nadide Altincekic, Harald Schwalbe, Hans Wienk, Anastassis Perrakis
Summary: The paper discusses the use of nano-DSF for screening the DSi-Poised fragment library and provides protocols for measuring thermal denaturation and aggregation, as well as steps for data transfer and analysis. Screening experiments with three protein targets illustrate the procedure's application in lead discovery campaigns and the potential for transfer to other fragment libraries or instruments.
JOVE-JOURNAL OF VISUALIZED EXPERIMENTS
(2021)
Article
Materials Science, Multidisciplinary
Xing Ni, Yuyan Liu, Yujin Ji, Chunhua Hu, Youyong Li
Summary: Perovskite solar cells are promising for high efficiency and low cost, but lead's poor structural stability and toxicity hinder their practical application. This study presents the screening of lead-free materials for perovskite solar cells using first-principles calculations. Three lead-free candidates with comparable performance to lead-based materials were identified, showing great potential for replacing the toxic lead-based absorbers in perovskite solar cells.
JOURNAL OF MATERIALS CHEMISTRY C
(2022)
Article
Computer Science, Information Systems
Ziheng Wei, Sebastian Link
Summary: The study proposes a framework for discovering meaningful functional dependencies from data, achieving a balance between runtime efficiency and main memory usage. The algorithm outperforms previous ones in terms of efficiency and scalability, and provides a ranking system for the discovered functional dependencies. The study also introduces the computation of informative Armstrong relations and a sorting method for record pairs based on inconsistency and redundancy.
INFORMATION SYSTEMS
(2023)
Article
Biochemistry & Molecular Biology
Kun Tang, Huan-Huan Li, Chengyao Wu, Shi-Long Zhang, Jian-Guo Yang, Wenjian Tang, Hua-Li Qin
Summary: Sulphur fluoride exchange (SuFEx) is a click chemistry method that links modular units through sulphur connective hubs. This study reports an efficient synthesis and screening method for building a library of sulphonamides using SuFEx reaction. Compound T14-A24 was identified as a reversible, competitive, and selective AChE inhibitor. It showed beneficial properties such as BBB penetration, neuroprotective effect, and safe toxicological profile. In vivo behavioral study demonstrated that T14-A24 treatment improved cognitive impairment induced by Aβ(1-42) and prevented its toxicity effects. Therefore, SuFEx click reaction can accelerate lead compound discovery.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Dan Xue, Zhuo Shang, Ethan A. Older, Zheng Zhong, Conor Pulliam, Kyle Peter, Mitzi Nagarkatti, Prakash Nagarkatti, Yong-Xin Li, Jie Li
Summary: Class III lanthipeptides are an underexplored subclass of lanthipeptides with potentially diverse chemical diversity and important biological activity. In this study, a biosynthetic pathway refactoring and heterologous overexpression strategy was designed and constructed to overcome the hurdles of silent BGCs and low-yielding pathways in the discovery of class III lanthipeptides from Firmicutes. This strategy enabled the discovery of new class III lanthipeptides bearing rare N,N-dimethylations and increased antibacterial activity.
ACS CHEMICAL BIOLOGY
(2023)
Article
Multidisciplinary Sciences
Szu-Chun Yang, Jung-Der Wang, Shi-Yi Wang
Summary: This study used a nationwide cancer registry and stage shift from a lung cancer trial to adjust for lead-time bias in mortality studies after diagnosis. By comparing life expectancy gained and loss-of-LE saved, the study found that the former approach overestimated the effectiveness of screening, highlighting the importance of adjusting for different distributions in age, sex, and calendar year at early diagnosis.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Medicinal
Michiko Tawada, Makoto Fushimi, Kei Masuda, Huikai Sun, Noriko Uchiyama, Yohei Kosugi, Weston Lane, Richard Tjhen, Satoshi Endo, Tatsuki Koike
Summary: In this study, a potent and novel OGA inhibitor, compound 5i, was discovered through virtual screening and optimization, demonstrating suitable pharmacokinetic properties and brain permeability. This compound could serve as a useful chemical probe to establish OGA inhibition as a therapeutic target for tauopathies.
JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Physical
Cheng-Han Li, Daniel P. Tabor
Summary: In this paper, a virtual screening campaign is conducted to identify lead low potential candidate molecules in the initial space. A trained Gaussian Process regression model is employed to accelerate the screening task, and a set of promising redox-active molecules and two Pareto-optimal molecules are identified.
JOURNAL OF MATERIALS CHEMISTRY A
(2022)
Article
Materials Science, Multidisciplinary
Sanjay Pachori, Rohit Agrawal, Akash Shukla, Ajay Singh Verma
Summary: This study computationally investigated the properties of formamidinium lead iodide material, revealing its potential for photovoltaic applications due to its direct bandgap semiconductor nature, high absorption coefficients, and thermal stability.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Agriculture, Multidisciplinary
Lili Dong, Shengqiang Shen, Xi Jiang, Yaxin Liu, Jingjing Li, Wei Chen, Yizhen Wang, Jiakun Shi, Jiaxin Liu, Shujie Ma, Lihui Zhang, Jingao Dong, Qing Yang
Summary: In this study, a series of novel Chi-h inhibitors were synthesized through virtual screening and molecular optimization, with compound 8f showing the highest potency. Molecular docking studies revealed the basis for the high efficiency of aminopyrimidines. Furthermore, these compounds exhibited higher insecticidal activity against Ostrinia nubilalis and Plutella xylostella.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Qingyuan Luo, Liqin Su, Yanan Lu, Linghui Fang, Haibo Shu, Dan Cao, Xiaoshuang Chen
Summary: In this study, a comprehensive computational screening of a new class of two-dimensional all-inorganic Pb-free perovskites was performed. The results show that these perovskites possess outstanding structural and electronic properties, high thermodynamic stability, and great potential for photovoltaic and photocatalytic applications.
ADVANCED THEORY AND SIMULATIONS
(2023)
Article
Biochemistry & Molecular Biology
Chen Peng, Andrew T. Namanja, Eva Munoz, Haihong Wu, Thomas E. Frederick, Mitcheell Maestre-Martinez, Isaac Iglesias Fernandez, Qi Sun, Carlos Cobas, Chaohong Sun, Andrew M. Petros
Summary: Fragment-based drug discovery (FBDD) and validation of small molecule binders using NMR spectroscopy is an established and widely used method in the early stages of drug discovery. This article presents the development of software tools for analyzing 2D NMR data for FBDD and hit validation purposes.
JOURNAL OF BIOMOLECULAR NMR
(2023)
Article
Multidisciplinary Sciences
Julie K. Fierle, Johan Abram-Saliba, Vasileios Atsaves, Matteo Brioschi, Mariastella de Tiani, Patrick Reichenbach, Melita Irving, George Coukos, Steven M. Dunn
Summary: Anti-tumor therapies that utilize engineered T cells with synthetic chimeric antigen receptors (CARs) have shown great promise in certain clinical settings. However, not all antibodies perform equally well as CARs, and there is a need to consider multiple factors for optimal CAR performance. In this study, the authors explore a phenotypic CAR library discovery approach that combines antibody-mediated bridging of tumor and effector T cells with a CAR activation reporter signal. They successfully isolate several novel anti-mesothelin CAR-active scFv candidates using this enrichment methodology.
SCIENTIFIC REPORTS
(2022)
Article
Pharmacology & Pharmacy
Sandra G. Gonzalez Malagon, Anna N. Melidoni, Diana Hernandez, Bilal A. Omar, Lyndsey Houseman, Sunil Veeravalli, Flora Scott, Dorsa Varshavi, Jeremy Everett, Yugo Tsuchiya, John F. Timms, Ian R. Phillips, Elizabeth A. Shephard
BIOCHEMICAL PHARMACOLOGY
(2015)
Review
Pharmacology & Pharmacy
Jeremy R. Everett
Article
Biochemistry & Molecular Biology
Jeremy R. Everett
COMPUTATIONAL AND STRUCTURAL BIOTECHNOLOGY JOURNAL
(2015)
Article
Biochemistry & Molecular Biology
Andrew S. Bell, Joseph Bradley, Jeremy R. Everett, Jens Loesel, David McLoughlin, James Mills, Marie-Claire Peakman, Robert E. Sharp, Christine Williams, Hongyao Zhu
MOLECULAR DIVERSITY
(2016)
Correction
Genetics & Heredity
Charles Auffray, Rudi Balling, Ines Barroso, Laszlo Bencze, Mikael Benson, Jay Bergeron, Enrique Bernal-Delgado, Niklas Blomberg, Christoph Bock, Ana Conesa, Susanna Del Signore, Christophe Delogne, Peter Devilee, Alberto Di Meglio, Marinus Eijkemans, Paul Flicek, Norbert Graf, Vera Grimm, Henk-Jan Guchelaar, Yi-Ke Guo, Ivo Glynne Gut, Allan Hanbury, Shahid Hanif, Ralf-Dieter Hilgers, Angel Honrado, D. Rod Hose, Jeanine Houwing-Duistermaat, Tim Hubbard, Sophie Helen Janacek, Haralampos Karanikas, Tim Kievits, Manfred Kohler, Andreas Kremer, Jerry Lanfear, Thomas Lengauer, Edith Maes, Theo Meert, Werner Muller, Dothe Nickel, Peter Oledzki, Bertrand Pedersen, Milan Petkovic, Konstantinos Pliakos, Magnus Rattray, Josep Redon i Mas, Reinhard Schneider, Thierry Sengstag, Xavier Serra-Picamal, Wouter Spek, Lea A. I. Vaas, Okker van Batenburg, Marc Vandelaer, Peter Varnai, Pablo Villoslada, Juan Antonio Vizcaino, John Peter Mary Wubbe, Gianluigi Zanetti
Article
Genetics & Heredity
Charles Auffray, Rudi Balling, Ines Barroso, Laszlo Bencze, Mikael Benson, Jay Bergeron, Enrique Bernal-Delgado, Niklas Blomberg, Christoph Bock, Ana Conesa, Susanna Del Signore, Christophe Delogne, Peter Devilee, Alberto Di Meglio, Marinus Eijkemans, Paul Flicek, Norbert Graf, Vera Grimm, Henk-Jan Guchelaar, Yi-Ke Guo, Ivo Glynne Gut, Allan Hanbury, Shahid Hanif, Ralf-Dieter Hilgers, Angel Honrado, D. Rod Hose, Jeanine Houwing-Duistermaat, Tim Hubbard, Sophie Helen Janacek, Haralampos Karanikas, Tim Kievits, Manfred Kohler, Andreas Kremer, Jerry Lanfear, Thomas Lengauer, Edith Maes, Theo Meert, Werner Mueller, Dorthe Nickel, Peter Oledzki, Bertrand Pedersen, Milan Petkovic, Konstantinos Pliakos, Magnus Rattray, Josep Redon i Mas, Reinhard Schneider, Thierry Sengstag, Xavier Serra-Picamal, Wouter Spek, Lea A. I. Vaas, Okker van Batenburg, Marc Vandelaer, Peter Varnai, Pablo Villoslada, Juan Antonio Vizcaino, John Peter Mary Wubbe, Gianluigi Zanetti
Article
Infectious Diseases
Nuha R. Mansour, Ross Paveley, J. Mark F. Gardner, Andrew S. Bell, Tanya Parkinson, Quentin Bickle
PLOS NEGLECTED TROPICAL DISEASES
(2016)
Review
Pharmacology & Pharmacy
Jeremy R. Everett
FRONTIERS IN PHARMACOLOGY
(2016)
Article
Biochemistry & Molecular Biology
Victor Goncalves, James A. Brannigan, Alice Laporte, Andrew S. Bell, Shirley M. Roberts, Anthony J. Wilkinson, Robin J. Leatherbarrow, Edward W. Tate
Article
Chemistry, Multidisciplinary
Aurelie Mousnier, Andrew S. Bell, Dawid P. Swieboda, Julia Morales-Sanfrutos, Inmaculada Perez-Dorado, James A. Brannigan, Joseph Newman, Markus Ritzefeld, Jennie A. Hutton, Anabel Guedan, Amin S. Asfor, Sean W. Robinson, Iva Hopkins-Navratilova, Anthony J. Wilkinson, Sebastian L. Johnston, Robin J. Leatherbarrow, Tobias J. Tuthill, Roberto Solari, Edward W. Tate
Article
Chemistry, Medicinal
Andrew S. Bell, Zhiyong Yu, Jennie A. Hutton, Megan H. Wright, James A. Brannigan, Daniel Paape, Shirley M. Roberts, Charlotte L. Sutherell, Markus Ritzefeld, Anthony J. Wilkinson, Deborah F. Smith, Robin J. Leatherbarrow, Edward W. Tate
JOURNAL OF MEDICINAL CHEMISTRY
(2020)
Article
Infectious Diseases
J. Mark F. Gardner, Nuha R. Mansour, Andrew S. Bell, Helena Helmby, Quentin Bickle
Summary: Schistosomiasis, a severe disease caused by parasitic worms, currently relies on praziquantel for treatment, which has limitations such as lack of efficacy against juvenile worms, large dose requirement, and risk of resistance. Researchers have discovered a new series of potent compounds unrelated to praziquantel, with predictions suggesting they could cure infection in humans with a single oral dose 10-fold smaller than praziquantel. Through optimization and design, several compounds in the series have shown efficacy in clearing both juvenile and adult S. mansoni worms in mice with a single oral dose of less than 10 mg/kg, indicating potential for treating schistosomiasis in humans with doses less than 5 mg/kg.
PLOS NEGLECTED TROPICAL DISEASES
(2021)
Article
Biochemistry & Molecular Biology
Anja C. Schlott, Stephen Mayclin, Alexandra R. Reers, Olivia Coburn-Flynn, Andrew S. Bell, Judith Green, Ellen Knuepfer, David Charter, Roger Bonnert, Brice Campo, Jeremy Burrows, Sally Lyons-Abbott, Bart L. Staker, Chun-Wa Chung, Peter J. Myler, David A. Fidock, Edward W. Tate, Anthony A. Holder
CELL CHEMICAL BIOLOGY
(2019)
Article
Spectroscopy
Jeremy R. Everett