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Small molecules

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

Memory augmented recurrent neural networks for de-novo drug design

Naveen Suresh, Neelesh Chinnakonda Ashok Kumar, Srikumar Subramanian, Gowri Srinivasa

Drug discovery of small molecules targeting the higher-order hTERT promoter G-quadruplex

Robert C. Monsen, Jon M. Maguire, [ ... ], John O. Trent

Targeting mitochondrial DNA polymerase gamma for selective inhibition of MLH1 deficient colon cancer growth

Berna Somuncu, Aysegul Ekmekcioglu, [ ... ], Meltem Muftuoglu

PlaceWaters: Real-time, explicit interface water sampling during Rosetta ligand docking

Shannon T. Smith, Laura Shub, Jens Meiler

Effect of airway clearance therapies on mucociliary clearance in adults with cystic fibrosis: A randomized controlled trial

Aaron Trimble, Kirby Zeman, [ ... ], Scott Donaldson

Aurintricarboxylic acid is a canonical disruptor of the TAZ-TEAD transcriptional complex

Kepeng Che, Ajaybabu V. Pobbati, [ ... ], Brian P. Rubin

Structure-based 3D-Pharmacophore modeling to discover novel interleukin 6 inhibitors: An in silico screening, molecular dynamics simulations and binding free energy calculations

Que-Huong Tran, Quoc-Thai Nguyen, [ ... ], Khac-Minh Thai

Automated fitting of transition state force fields for biomolecular simulations

Taylor R. Quinn, Himani N. Patel, [ ... ], Olaf Wiest

Interaction between β-lactoglobulin and EGCG under high-pressure by molecular dynamics simulation

Yechuan Huang, Xicai Zhang, Huayi Suo

Budesonide promotes airway epithelial barrier integrity following double-stranded RNA challenge

Clara Rimmer, Savas Hetelekides, [ ... ], Janelle M. Veazey

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