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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

An immunochromatographic strip sensor for marbofloxacin residues

Xingdong Yang, Qingmei Li, [ ... ], Xiaofei Hu

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, [ ... ], Alison D. Axtman

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

Fang Liu, Andrew Patt, [ ... ], Qian Zhu

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

Katherine Norman, Karen E. Hemmings, [ ... ], Marc A. Bailey

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

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, [ ... ], James G. Moe

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

Danielle L. Schmitt, Patricia Dranchak, [ ... ], Songon An

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

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

Kathleen M. C. Sullivan, Marta Vilalta, [ ... ], Penglie Zhang

Highly multiplexed selection of RNA aptamers against a small molecule library

Brent Townshend, Matias Kaplan, Christina D. Smolke

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

Predicting compound-protein interaction using hierarchical graph convolutional networks

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

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