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

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46 Citations

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Analytical Chemistry

Sensitive detection and identification method of erythrocyte-like cells upon doxorubicin induced differentiation with vibrational techniques

Adriana Adamczyk, William Tipping, Olga Mazuryk, Duncan Graham, Malgorzata Baranska, Katarzyna Majzner

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Theoretical and Computational Chemistry

Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning

Jacob M. Nielsen, Maria H. Rasmussen, Casper Steinmann, Nicolai Ree, Michael Gajhede, Jan Stenvang, Jan H. Jensen

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Biological and Medicinal Chemistry

Stereoselective chemoenzymatic phytate transformations provide access to diverse inositol phosphate derivatives

Markus Haener, Guizhen Liu, Esther Lange, Nikolaus Jork, Klaus Ditrich, Ralf Greiner, Gabriel Schaaf, Henning Jessen

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Theoretical and Computational Chemistry

A Generalized Framework for Developing Dihedral Torsion Energy Terms in Nucleic Acids Force Fields

Chung Wen Liang, David Pekker, Alessio Valentini, Swagatam Mukhopadhyay

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Physical Chemistry

Mechanism of Ag+-induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations

Florian E.C. Blanc, Maggy Hologne, Mélodie Demontrond, Henry Chermette, Olivier Walker

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Physical Chemistry

Decrypting the Non-Adiabatic Photoinduced Electron Transfer Mechanism in Light-Sensing Cryptochrome

Gustavo J. Costa, Ruibin Liang

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Biological and Medicinal Chemistry

Application of vision transformers to protein-ligand affinity prediction.

Jakub Poziemski, Pawel Siedlecki

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Biological and Medicinal Chemistry

Sustainable Optimization of Extraction Techniques for Bioactive Compounds in Drug Discovery: Principles, Innovations, and Case Studies

Marvellous Eyube, Anita Ohwoevwo, Frances Okechukwu, Susan Babayanju, Eden Osadolor, Favour Boco, Marvellous Alimikhena, Etinosa Agbonghae

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Biological and Medicinal Chemistry

Keep looking at the negative side: improved detection of drug-induced liver injury with non-hepatotoxicant data oversampling

Olivier JM BÉQUIGNON, Steven Wink, Steven W. Hiemstra, J. E. Fokkelman-Klip, Wouter den Hollander, Giulia Callegaro, Bob van de Water, Gerard J. P. van Westen

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Biological and Medicinal Chemistry

WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

Travis Harrison-Rawn, Alfie-Louise R. Brownless, Shina Caroline Lynn Kamerlin

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Biological and Medicinal Chemistry

Discovery of YTHDF2 ligands by fragment-based design

Annalisa Invernizzi, Francesco Nai, Rajiv Kumar Bedi, Pablo Andrés Vargas-Rosales, Yaozong Li, Elena Bochenkova, Marcin Herok, František Zálešák, Amedeo Caflisch

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Organic Chemistry

Programmable Site-Selectivity: pH-Modulated Triazine-Thiol Exchange for Site- and Chemoselective Cysteine Labelling

Katerina Gavriel, Daniel Deißenbeck, Thomas J. Rutjes, Daniëlle W. T. Geers, Jan Meisner, Kevin Neumann

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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

Sensitive detection and identification method of erythrocyte-like cells upon doxorubicin induced differentiation with vibrational techniques

Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning

Stereoselective chemoenzymatic phytate transformations provide access to diverse inositol phosphate derivatives

A Generalized Framework for Developing Dihedral Torsion Energy Terms in Nucleic Acids Force Fields

Mechanism of Ag+-induced Folding of a Bacterial Peptide from Replica-Exchange Molecular Simulations

Decrypting the Non-Adiabatic Photoinduced Electron Transfer Mechanism in Light-Sensing Cryptochrome

Application of vision transformers to protein-ligand affinity prediction.

Sustainable Optimization of Extraction Techniques for Bioactive Compounds in Drug Discovery: Principles, Innovations, and Case Studies

Keep looking at the negative side: improved detection of drug-induced liver injury with non-hepatotoxicant data oversampling

WatCon: A Python Tool for Analysis of Conserved Water Networks Across Protein Families

Discovery of YTHDF2 ligands by fragment-based design

Programmable Site-Selectivity: pH-Modulated Triazine-Thiol Exchange for Site- and Chemoselective Cysteine Labelling

Latest Content