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Small molecules

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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Memory augmented recurrent neural networks for de-novo drug design

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

published 23 Jun 2022

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

Robert C. Monsen, Jon M. Maguire, Lynn W. DeLeeuw, Jonathan B. Chaires, John O. Trent

published 16 Jun 2022

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

Berna Somuncu, Aysegul Ekmekcioglu, Fatma Merve Antmen, Tugce Ertuzun, Emre Deniz, Nazli Keskin, Joon Park, Ilgu Ece Yazici, Busra Simsek, Batu Erman, Whitney Yin, Burak Erman, Meltem Muftuoglu

published 03 Jun 2022

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

Shannon T. Smith, Laura Shub, Jens Meiler

published 31 May 2022

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

Aaron Trimble, Kirby Zeman, Jihong Wu, Agathe Ceppe, William Bennett, Scott Donaldson

published 20 May 2022

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

Kepeng Che, Ajaybabu V. Pobbati, Caleb N. Seavey, Yuriy Fedorov, Anton A. Komar, Ashley Burtscher, Shuang Ma, Brian P. Rubin

published 13 Apr 2022

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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, Nguyen-Quynh-Huong Vo, Tan Thanh Mai, Thi-Thuy-Nga Tran, Thanh-Dao Tran, Minh-Tri Le, Dieu-Thuong Thi Trinh, Khac-Minh Thai

published 06 Apr 2022

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Automated fitting of transition state force fields for biomolecular simulations

Taylor R. Quinn, Himani N. Patel, Kevin H. Koh, Brandon E. Haines, Per-Ola Norrby, Paul Helquist, Olaf Wiest

published 10 Mar 2022

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

Yechuan Huang, Xicai Zhang, Huayi Suo

published 21 Dec 2021

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

Clara Rimmer, Savas Hetelekides, Sophia I. Eliseeva, Steve N. Georas, Janelle M. Veazey

published 06 Dec 2021

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