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Small molecules

Gaussian accelerated molecular dynamics simulations facilitate prediction of the permeability of cyclic peptides

Nicolas Frazee, Kyle R. Billlings, Blake Mertz

published 23 Apr 2024

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An immunochromatographic strip sensor for marbofloxacin residues

Xingdong Yang, Qingmei Li, Sharon Kwee, Jifei Yang, Qianqian Zhang, Xiaofei Hu

published 29 Mar 2024

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Characterization of covalent inhibitors that disrupt the interaction between the tandem SH2 domains of SYK and FCER1G phospho-ITAM

Frances M. Bashore, Vittorio L. Katis, Yuhong Du, Arunima Sikdar, Dongxue Wang, William J. Bradshaw, Karolina A. Rygiel, Tina M. Leisner, Rod Chalk, Swati Mishra, C. Andrew Williams, Opher Gileadi, Paul E. Brennan, Jesse C. Wiley, Jake Gockley, Gregory A. Cary, Gregory W. Carter, Jessica E. Young, Kenneth H. Pearce, Haian Fu, the Emory-Sage-SGC TREAT-AD Center , Alison D. Axtman

published 15 Feb 2024

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Exploring NCATS in-house biomedical data for evidence-based drug repurposing

Fang Liu, Andrew Patt, Chloe Chen, Ruili Huang, Yanji Xu, Ewy A. Mathé, Qian Zhu

published 25 Jan 2024

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Side-by-side comparison of published small molecule inhibitors against thapsigargin-induced store-operated Ca²⁺ entry in HEK293 cells

Katherine Norman, Karen E. Hemmings, Heba Shawer, Hollie L. Appleby, Alan J. Burnett, Nurasyikin Hamzah, Rajendra Gosain, Emily M. Woodhouse, David J. Beech, Richard Foster, Marc A. Bailey

published 23 Jan 2024

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Comprehensive metabolomics of Philippine Stichopus cf. horrens reveals diverse classes of valuable small molecules for biomedical applications

Vicenzo Paolo M. Torreno, Ralph John Emerson J. Molino, Hiyas A. Junio, Eizadora T. Yu

published 06 Dec 2023

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Small molecule inhibitor of tau self-association in a mouse model of tauopathy: A preventive study in P301L tau JNPL3 mice

Eliot J. Davidowitz, Patricia Lopez, Heidy Jimenez, Leslie Adrien, Peter Davies, James G. Moe

published 09 Aug 2023

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High-throughput screening identifies cell cycle-associated signaling cascades that regulate a multienzyme glucosome assembly in human cells

Danielle L. Schmitt, Patricia Dranchak, Prakash Parajuli, Dvir Blivis, Ty Voss, Casey L. Kohnhorst, Minjoung Kyoung, James Inglese, Songon An

published 04 Aug 2023

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How important are concurrent vehicle control groups in (sub)chronic non-human primate toxicity studies conducted in pharmaceutical development? An opportunity to reduce animal numbers

Lars Mecklenburg, Sarah Lenz, Georg Hempel

published 03 Aug 2023

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CCX559 is a potent, orally-administered small molecule PD-L1 inhibitor that induces anti-tumor immunity

Kathleen M. C. Sullivan, Marta Vilalta, Linda S. Ertl, Yu Wang, Carolyn Dunlap, Karen Ebsworth, Bin N. Zhao, Shijie Li, Yibin Zeng, Zhenhua Miao, Pingchen Fan, Venkat Mali, Christopher Lange, Darren McMurtrie, Ju Yang, Rebecca Lui, Ryan Scamp, Vicky Chhina, Alice Kumamoto, Simon Yau, Ton Dang, Ashton Easterday, Shirley Liu, Shichang Miao, Israel Charo, Thomas J. Schall, Penglie Zhang

published 07 Jun 2023

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Highly multiplexed selection of RNA aptamers against a small molecule library

Brent Townshend, Matias Kaplan, Christina D. Smolke

published 15 Sep 2022

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Combining empirical knowledge, in silico molecular docking and ADMET profiling to identify therapeutic phytochemicals from Brucea antidysentrica for acute myeloid leukemia

Lemessa Etana Bultum, Gemechu Bekele Tolossa, Doheon Lee

published 27 Jul 2022

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Predicting compound-protein interaction using hierarchical graph convolutional networks

Danh Bui-Thi, Emmanuel Rivière, Pieter Meysman, Kris Laukens

published 21 Jul 2022

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