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7 results in Keywords: in silico screening

Theoretical and Computational Chemistry

Working Paper

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

Konstantinos Kalamatianos

Version 1 posted 24 March 2021

682

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Theoretical and Computational Chemistry

Working Paper

Screening and discovery of metal compound active sites for strong and selective adsorption of N2 in air

Nianhan Tian, Benjamin Comer, Andrew Medford

Version 1 posted 01 November 2023

125

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Biological and Medicinal Chemistry

Working Paper

Chasing new targets to fight antimicrobial resistance: identification of small molecules affecting the interaction of human hemoglobin with the IsdB hemophore of Staphylococcus aureus

Monica Cozzi, Maria Cristina Failla, Eleonora Gianquinto, Sandra Kovachka, Valeria Buoli Comani, Carlotta Compari, Omar De Bei, Roberta Giaccari, Francesco Marchesani, Marialaura Marchetti, Luca Ronda, Barbara Rolando, Massimo Baroni, Gabriele Cruciani, Barbara Campanini, Stefano Bettati, Serena Faggiano, Loretta Lazzarato, Francesca Spyrakis

Version 1 posted 31 January 2024

117

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Catalysis

Working Paper

A safer and more sustainable by design perspective in biocatalytic amide-bond coupling of in silico controlled chemical space

Elisabeth Söderberg, Kerstin Felicitas von Borries, Ulf Norinder, Mark Petchey, Swapnil Chavan, Hanna Holmquist, Magnus Johansson, Ian Cotgreave, Martin Hayes, Peter Fantke, Per-Olof Syrén

Version 1 posted 21 November 2023

356

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Theoretical and Computational Chemistry

Working Paper

Tradeoffs and Compatibilities of Chemical Properties in CpHqFrOs System

Yasuharu Okamoto

Version 1 posted 18 March 2019

545

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Biological and Medicinal Chemistry

Working Paper

Drug Repurposing for Coronavirus (COVID-19): In Silico Screening of Known Drugs Against the SARS-CoV-2 Spike Protein Bound to Angiotensin Converting Enzyme 2 (ACE2) (6M0J)

Konstantinos Kalamatianos

Version 5 posted 20 July 2021

2,026

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Organic Chemistry

Working Paper

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening

Wataru Matsuoka, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

Version 1 posted 12 January 2023

481

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7 results in in silico screening in Keywords: in silico screening

Computer-Aided Approaches to De Novo Design of drug candidates targeting the SARS-CoV-2 Spike protein bound to angiotensin converting enzyme 2 (ACE2)

Screening and discovery of metal compound active sites for strong and selective adsorption of N2 in air

Chasing new targets to fight antimicrobial resistance: identification of small molecules affecting the interaction of human hemoglobin with the IsdB hemophore of Staphylococcus aureus

A safer and more sustainable by design perspective in biocatalytic amide-bond coupling of in silico controlled chemical space

Tradeoffs and Compatibilities of Chemical Properties in CpHqFrOs System

Drug Repurposing for Coronavirus (COVID-19): In Silico Screening of Known Drugs Against the SARS-CoV-2 Spike Protein Bound to Angiotensin Converting Enzyme 2 (ACE2) (6M0J)

Highly Chemoselective Ligands for Suzuki–Miyaura Cross-Coupling Reaction Based on Virtual Ligand-Assisted Screening

7 results in Keywords: in silico screening