Results 71 to 80 of about 55,819 (261)

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

PhAST: Pharmacophore alignment search tool [PDF]

Journal of Computational Chemistry, 2008
AbstractWe present a ligand‐based virtual screening technique (PhAST) for rapid hit and lead structure searching in large compound databases. Molecules are represented as strings encoding the distribution of pharmacophoric features on the molecular graph.
Volker, Hähnke, Bettina, Hofmann, Tomislav, Grgat, Ewgenij, Proschak, Dieter, Steinhilber, Gisbert, Schneider   +5 more
openaire   +2 more sources

3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists [PDF]

Arhiv za farmaciju, 2017
All tested compounds show agonistic activity onserotonin5-HT2areceptors, which activation causes neuronal excitations, behavioral changes and platelet aggregation.
Radan Milica, Nikolić Katarina, Vučićević Jelica, Oljačić Slavica, Agbaba Danica   +4 more
doaj   +1 more source

Synthesis, biological evaluation and SAR study of novel pyrazole analogues as inhibitors of Mycobacterium tuberculosis [PDF]

, 2008
As a continuation of our previous work that turned toward the identification of antimycobacterial compounds with innovative structures, two series of pyrazole derivatives were synthesized by parallel solution-phase synthesis and were assayed as ...
Ahmad, Alessandro De Logu, Beatrice Bechi, Bieringer, Brooks, Burman, Daniele Castagnolo, De Logu, Espinal, Fabrizio Manetti, Frieden, Holzer, Holzer, Janin, Jensen, Kutterer, Lorenza Chisu, Manetti, Manetti, Marco Radi, Matteo Magnani, Maurizio Botta, O’Brien, Rita Meleddu, Sibilla Supino, Smellie, Smellie, Smellie   +27 more
core   +1 more source

Elucidation of the Teixobactin Pharmacophore [PDF]

ACS Chemical Biology, 2016
This paper elucidates the teixobactin pharmacophore by comparing the arginine analogue of teixobactin Arg10-teixobactin to seven homologues with varying structure and stereochemistry. The roles of the guanidinium group at position 10, the stereochemistry of the macrolactone ring, and the "tail" comprising residues 1-5 are investigated.
Yang, Hyunjun, Chen, Kevin, Nowick, James   +2 more
openaire   +4 more sources

Photocaged Oxytocin and Vasopressin Probes to Decipher Neuropeptide Signalling With High Spatiotemporal Resolution

Angewandte Chemie International Edition, EarlyView.
Novel and biocompatible photoactivatable oxytocin and vasopressin probes, utilising state‐of‐the‐art photocages, remain inactive in the dark. Light exposure facilitates rapid spatiotemporal receptor activation and phospholipase C (PLC)‐mediated downstream signalling. Figure created in https://BioRender.com.
Konstantin Raabe, Predrag Kalaba, Xuan Ling Hilary Yong, Greta Crudeli, Sarah Melzer, Erik Keimpema, Victor Anggono, Markus Muttenthaler   +7 more
wiley   +1 more source

Experimental Validation of the Predicted Binding Site of Escherichia coli K1 Outer Membrane Protein A to Human Brain Microvascular Endothelial Cells: Identification of Critical Mutations That Prevent E. coli Meningitis [PDF]

, 2010
Escherichia coli K1, the most common cause of meningitis in neonates, has been shown to interact with GlcNAc1–4GlcNAc epitopes of Ecgp96 on human brain microvascular endothelial cells (HBMECs) via OmpA (outer membrane protein A).
Abrol, Ravinder, Goddard, William A., III, Mittal, Rahul, Pascal, Tod A., Prasadarao, Nemani V., Wang, Ying   +5 more
core  

A Synergistic Inhibitor Development Strategy Against Human UDP‐Galactose‐4‐Epimerase

Angewandte Chemie International Edition, EarlyView.
The epimerase GalE is crucial for the biosynthesis of cancer‐relevant O‐GalNAc glycans. Here, we employ orthogonal, structurally enabled small molecule fragment screens to yield both covalent and non‐covalent inhibitors against GalE within no more than 22 elaborated compounds.
William M. Browne, Jonathan Pettinger, Teresa Weckwerth, Andrew Purkiss, Sing Hei Lok, Louisa Penicaut, Roksana Ogrodowicz, Raveena Prema, Simone Kunzelmann, Chloe Roustan, Ganka Bineva‐Todd, Saskia Pieters, Francesca Zappacosta, Alfred E. Doherty, Isobel Oram, Christelle Soudy, Robert Quinlan, Joanna Redmond, Svend Kjaer, David House, Stephane Mouilleron, Jacob T. Bush, Benjamin Schumann   +22 more
wiley   +1 more source

Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists

Frontiers in Chemistry
Introduction: 3D pharmacophore models describe the ligand’s chemical interactions in their bioactive conformation. They offer a simple but sophisticated approach to decipher the chemically encoded ligand information, making them a valuable tool in drug ...
Xuan-Truc Dinh Tran, Tieu-Long Phan, Tieu-Long Phan, Van-Thinh To, Ngoc-Vi Nguyen Tran, Nhu-Ngoc Song Nguyen, Dong-Nghi Hoang Nguyen, Ngoc-Tam Nguyen Tran, Tuyen Ngoc Truong   +8 more
doaj   +1 more source

Chemistry and pharmacological diversity of quinoxaline motifs as anticancer agents

Acta Pharmaceutica, 2019
Surpassing heart diseases, cancer is taking the lead as the deadliest disease because of its fast rate of spreading in all parts of the world. Tireless commitment to searching for novel therapeutic medicines is a worthwhile adventure in synthetic ...
Ajani Olayinka O., Nlebemuo Martins T., Adekoya Joseph A., Ogunniran Kehinde O., Siyanbola Tolutope O., Ajanaku Christiana O.   +5 more
doaj   +1 more source