Biological and Medicinal Chemistry

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Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

Micholas Smith, Jeremy C. Smith

56,241

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45 Citations

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Theoretical and Computational Chemistry

CHEESE: 3D Shape and Electrostatic Virtual Screening in a Vector Space

Miroslav Lžičař, Hamza Gamouh

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Inorganic Chemistry

Near-Infrared Photothermal Conversion by Isocorrole and Phlorin Derivatives

Jana Caine, Simon Larsen, Abhik Ghosh, Zachary Hudson

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Biological and Medicinal Chemistry

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

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Biological and Medicinal Chemistry

Core-extended Naphthalene Diimide dyads as light-up probes with targeted cytotoxicity toward tumor cells

Ilse Gert Julia Manet, Filippo Doria, Valentina Pirota, Mauro Freccero, Erica Salvati, Francesco Manoli, Carla Risoldi, Pasquale Zizza, Annamaria Biroccio, Angela Rizzo

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Organic Chemistry

A short scalable route to bis-morpholine spiroacetals and oxazepane analogues: useful 3D-scaffolds for compound library assembly

Daniel Kovari, Louise Male, Kimberley Roper, Christian Mang, Oliver Kunz, Liam Cox

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Theoretical and Computational Chemistry

Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance

Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli

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Organic Chemistry

An amide-to-chloroalkene substitution improves the peptide permeability

Sayuri Takeo, Chihiro Iio, Ai Sakakibara, Mio Takeda, Yuki Yamazaki, Kohei Sato, Nobuyuki Mase, Mizuki Watanabe, Tetsuo NARUMI

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Biological and Medicinal Chemistry

Reversible Small Molecule pan-Ras Inhibitors Display Tunable Affinity for the Active and Inactive forms of Ras.

Charles Parry, Francesca Pellicano, Alexander W. Schüttelkopf, Kim Beyer, Justin Bower, Amy Bryson, Kenneth S. Cameron, Nichole M. Cerutti, Jonathan P. Clark, Stuart Davidson, Keneth Davies, Martin J. Drysdale, Jeffrey Engelman, Anna Estevan-Barber, Andrea Gohlke, Daniel A. Guthy, Min Hong, Alana Hopkins, Luke Hutchinson, Jennifer Konczal, Michel Maira, Duncan McArthur, Heather McKinnon, Ridvan Nepravishta, Nils Ostermann, Camila Pasquali, Katie Pollock, Angelo Pugliese, Nicholas Rooney, Niko Schmiedeberg, Paul Shaw, Camilo Velez-Vega, Christopher West, Ryan West, Frederic Zecri, John B. Taylor

393

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Biological and Medicinal Chemistry

Influence of Pluronic F68 on size stability and acoustic behavior of monodisperse phospholipid-coated microbubbles produced at room temperature

Yuchen Wang, Sander Spiekhout, Ana Walgode, Gonzalo Collado-Lara, Antonius van der Steen, Nico de Jong, Johannes Bosch, Benjamin Johnson, Klazina Kooiman

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Theoretical and Computational Chemistry

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Sankalp Jain, Adam Yasgar, Anu Dalal, Marissa Davies, Aleksandra Nilova, Natalia Martinez, Anton Simeonov, Ganesha Rai, Alexey Zakharov

304

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Organic Chemistry

Automated High-purity On-resin Cyclization Strategy for Rapid Synthesis of Homodetic Cyclopeptides

Chengxi Li, Feng Wan, Chengrui Hu, Pei Xie, Xingxing Yang, Yourong Pan, Xin He, Zuozhou Ning

151

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Biological and Medicinal Chemistry

Performance Insights for Small Molecule Drug Discovery Models: Data Scaling, Multitasking, and Generalization

Jacky Chen, Yunsie Chung, Jonathan Tynan, Chen Cheng, Song Yang, Alan Cheng

101

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Biological and Medicinal Chemistry

Most Read

COVID-19: Attacks the 1-Beta Chain of Hemoglobin to Disrupt Respiratory Function and Escape Immunity by Capsid-Like System

Most Cited

Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

Latest Content Latest Content

CHEESE: 3D Shape and Electrostatic Virtual Screening in a Vector Space

Near-Infrared Photothermal Conversion by Isocorrole and Phlorin Derivatives

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Core-extended Naphthalene Diimide dyads as light-up probes with targeted cytotoxicity toward tumor cells

A short scalable route to bis-morpholine spiroacetals and oxazepane analogues: useful 3D-scaffolds for compound library assembly

Docking guidance with experimental ligand structural density improves docking pose prediction and virtual screening performance

An amide-to-chloroalkene substitution improves the peptide permeability

Reversible Small Molecule pan-Ras Inhibitors Display Tunable Affinity for the Active and Inactive forms of Ras.

Influence of Pluronic F68 on size stability and acoustic behavior of monodisperse phospholipid-coated microbubbles produced at room temperature

AI-driven drug discovery: identification and optimization of ALDH3A1 selective inhibitors with nanomolar activity

Automated High-purity On-resin Cyclization Strategy for Rapid Synthesis of Homodetic Cyclopeptides

Performance Insights for Small Molecule Drug Discovery Models: Data Scaling, Multitasking, and Generalization

Latest Content