Results 21 to 30 of about 1,416,280 (277)

Quantum Mechanics Characterization of Non-Covalent Interaction in Nucleotide Fragments

Molecules
Accurate calculation of non-covalent interaction energies in nucleotides is crucial for understanding the driving forces governing nucleic acid structure and function, as well as developing advanced molecular mechanics forcefields or machine learning ...
Mayar Tarek Ibrahim, Elizabeth Wait, Pengyu Ren   +2 more
doaj   +3 more sources

Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening [PDF]

bioRxiv, 2018
Covalent probes can display unmatched potency, selectivity and duration of action, however, their discovery is challenging. In principle, fragments that can irreversibly bind their target can overcome the low affinity that limits reversible fragment ...
E. Resnick, A. Bradley, Jin Gan, A. Douangamath, T. Krojer, R. Sethi, P. Geurink, A. Aimon, G. Amitai, D. Bellini, J. Bennett, M. Fairhead, O. Fedorov, R. Gabizon, Jin Gan, Jingxu Guo, A. Plotnikov, Nava Reznik, G. F. Ruda, L. Diaz-saez, V. Straub, T. Szommer, S. Velupillai, D. Zaidman, Yanling Zhang, A. Coker, C. Dowson, H. Barr, Chu Wang, K. Huber, P. Brennan, H. Ovaa, F. von Delft, N. London   +33 more
semanticscholar   +2 more sources

Covalent Fragment Screening Identifies Rgl2 RalGEF Cysteine for Targeted Covalent Inhibition of Ral GTPase Activation

ChemMedChem, 2022
Ral GTPases belong to the RAS superfamily, and they are directly activated by K‐RAS. The RalGEF pathway is one of the three major K‐RAS signaling pathways.
K. Bum-Erdene, M. K. Ghozayel, David Xu, S. Meroueh   +3 more
semanticscholar   +3 more sources

Fragment to framework: automatic fragmentation of covalent organic frameworks into building blocks for band gap analysis.

Mater Chem Front
Using a new automatic fragmentation algorithm, deCOFpose , we elucidate how topologies and building blocks determine the band gaps of covalent organic frameworks.
Ernst M, Fedorov R, Calzolari A, Mollart C, Grieser FF, Ber S, Gryn'ova G.   +6 more
europepmc   +3 more sources

Fragment-based screening: A new paradigm for ligand and target discovery

SLAS Discovery, 2022
Significant advances in fragment-based screening, including the emergence of Fully Functionalised Fragments (FFFs) and innovations in Covalent Fragment screening are providing a new paradigm for ligand and target discovery.
Sinéad Knight, Davide Gianni, Adam Hendricks   +2 more
doaj   +1 more source

Covalent fragment inhibits intramembrane proteolysis

Frontiers in Molecular Biosciences, 2022
Alzheimer’s disease (AD) is a serious public health crisis with only one current modifying treatment. The reduction of amyloid load by targeting γ-secretase (GS) has been a leading approach in AD drug discovery and development. Despite the focus on GS inhibition, multiple GS inhibitors (GSIs) have failed in clinical trials as a result of side effects ...
Angela Eden, Angela Eden, Angela Eden, Jing Zhao, Yuanyuan Xiao, James Gibson, Chunyu Wang, Chunyu Wang, Chunyu Wang   +8 more
openaire   +3 more sources

Fragment-based covalent ligand discovery

RSC Chemical Biology, 2021
Covalent fragment-based ligand discovery greatly facilitates the discovery of useful fragments for drug discovery and helps unveil chemical-tractable biological targets in native biological systems.
Wenchao Lu, Milka Kostic, Tinghu Zhang, Jianwei Che, Matthew P. Patricelli, Lyn H. Jones, Edward T. Chouchani, Nathanael S. Gray   +7 more
openaire   +3 more sources

Fragment-Sized and Bidentate (Immuno)Proteasome Inhibitors Derived from Cysteine and Threonine Targeting Warheads

Cells, 2021
Constitutive- and immunoproteasomes are part of the ubiquitin–proteasome system (UPS), which is responsible for the protein homeostasis. Selective inhibition of the immunoproteasome offers opportunities for the treatment of numerous diseases, including ...
Levente Kollár, Martina Gobec, Matic Proj, Lara Smrdel, Damijan Knez, Tímea Imre, Ágnes Gömöry, László Petri, Péter Ábrányi-Balogh, Dorottya Csányi, György G. Ferenczy, Stanislav Gobec, Izidor Sosič, György M. Keserű   +13 more
doaj   +1 more source

Fragment‐based drug discovery—the importance of high‐quality molecule libraries

Molecular Oncology, 2022
Fragment‐based drug discovery (FBDD) is now established as a complementary approach to high‐throughput screening (HTS). Contrary to HTS, where large libraries of drug‐like molecules are screened, FBDD screens involve smaller and less complex molecules ...
Marta Bon, Alan Bilsland, Justin Bower, Kirsten McAulay   +3 more
doaj   +1 more source

Twistedly hydrophobic basis with suitable aromatic metrics in covalent organic networks govern micropollutant decontamination

Nature Communications, 2023
The pre-designable structure and unique architectures of covalent organic frameworks (COFs) render them attractive as active and porous medium for water crisis.
Chencheng Qin, Yi Yang, Xiaodong Wu, Long Chen, Zhaoli Liu, Lin Tang, Lai Lyu, Danlian Huang, Dongbo Wang, Chang Zhang, Xingzhong Yuan, Wen Liu, Hou Wang   +12 more
semanticscholar   +1 more source