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Small molecules

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

Peritoneal dialysis modality transition and impact on phosphate and potassium serum levels

Daniela Peruzzo, Murilo Guedes, [ ... ], on behalf of the BRAZPD Investigators

Dabrafenib, idelalisib and nintedanib act as significant allosteric modulator for dengue NS3 protease

R. V. Sriram Uday, Rajdip Misra, [ ... ], Nakul C. Maiti

Synthetic modified Fezf2 mRNA (modRNA) with concurrent small molecule SIRT1 inhibition enhances refinement of cortical subcerebral/corticospinal neuron identity from mouse embryonic stem cells

Cameron Sadegh, Wataru Ebina, [ ... ], Jeffrey D. Macklis

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