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Organometallic Chemistry

Working Paper

Selective C–H Activation of Unprotected Allylamines by Control of Catalyst Speciation

Vinod Landge, Ankita Mishra, Waruna Thotamune, Audrey Bonds, Indunil Alahakoon, Ajith Karunarathne, Michael Young

Version 2 posted 26 July 2023

729

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Analytical Chemistry

Working Paper

Solvent suppression in pure shift NMR

Emma Gates, Jonathan P. Bradley, Daniel B. G. Berry, Mathias Nilsson, Gareth A. Morris, Ralph W. Adams, Laura Castañar

Version 1 posted 27 November 2023

261

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1

Citations

Analytical Chemistry

Working Paper

Ultra-clean pure shift NMR with optimal water suppression for analysis of aqueous pharmaceutical samples

Guilherme Dal Poggetto, Adam DiCaprio, Mikhail Reibarkh, Ryan D. Cohen

Version 1 posted 27 November 2023

179

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Theoretical and Computational Chemistry

Working Paper

Real-World Molecular Out-Of-Distribution: Specification and Investigation

Prudencio Tossou, Cas Wognum, Michael Craig, Hadrien Mary, Emmanuel Noutahi

Version 2 posted 26 July 2023

1,743

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Biological and Medicinal Chemistry

Working Paper

Discovery of 1-benzhydryl piperazine-based HDAC inhibitors with anti-cancer and anti-metastatic properties against human breast cancer: synthesis, molecular modeling, in vitro and in vivo biological evaluation

Dusan Ruzic, Milos Petkovic, Nemanja Djokovic, Juan Santibanez, Bernhard Ellinger, Milan Beljkas, Sheraz Gul, Ana Djuric, A. Ganesan, Aleksandar Pavic, Tatjana Srdic-Rajic, Katarina Nikolic

Version 2 posted 12 October 2022

261

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2

Citations

Biological and Medicinal Chemistry

Working Paper

Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

E. Alexis Flores-Padilla, K. Eurídice Juárez-Mercado, José J. Naveja, Taewon D. Kim, Ramón Alain Miranda-Quintana, José L. Medina-Franco

Version 1 posted 23 September 2021

482

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Analytical Chemistry

Working Paper

Novelty and Coverage: An Integrated Metric Addressing Quality Trade-offs in AI-Generated Compounds for Drug Discovery

suhyeon Jin, Boram Lee, Kyoungyeul Lee, Dongsup Kim

Version 1 posted 18 July 2024

87

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Biological and Medicinal Chemistry

Working Paper

Assessing Darkness of the Human Kinome from a Medicinal Chemistry Perspective

Selina Voßen, Elena Xerxa, Jürgen Bajorath

Version 1 posted 22 August 2024

241

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Biological and Medicinal Chemistry

Working Paper

Latin American Natural Product Database (LANaPDB): an update

Alejandro Gómez-García, Daniel A. Acuña Jiménez, William J. Zamora, Haruna L. Barazorda-Ccahuana, Miguel Á. Chávez-Fumagalli, Marilia Valli, Adriano D. Andricopulo, Vanderlan da S. Bolzani, Dionisio A. Olmedo, Pablo N. Solís, Marvin J. Núñez, Johny R. Rodríguez Pérez, Hoover A. Valencia Sánchez, Héctor F. Cortés Hernández, Oscar M. Mosquera Martinez, Jose L. Medina-Franco

Version 1 posted 27 August 2024

172

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Theoretical and Computational Chemistry

Working Paper

Automated Adaptive Absolute Binding Free Energy Calculations

Finlay Clark, Graeme Robb, Daniel Cole, Julien Michel

Version 1 posted 18 June 2024

771

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1

Citations

Refine Search

189 results in Drug discovery in Keywords: Drug discovery

Selective C–H Activation of Unprotected Allylamines by Control of Catalyst Speciation

Solvent suppression in pure shift NMR

Ultra-clean pure shift NMR with optimal water suppression for analysis of aqueous pharmaceutical samples

Real-World Molecular Out-Of-Distribution: Specification and Investigation

Discovery of 1-benzhydryl piperazine-based HDAC inhibitors with anti-cancer and anti-metastatic properties against human breast cancer: synthesis, molecular modeling, in vitro and in vivo biological evaluation

Chemoinformatic Characterization of Synthetic Screening Libraries Focused on Epigenetic Targets

Novelty and Coverage: An Integrated Metric Addressing Quality Trade-offs in AI-Generated Compounds for Drug Discovery

Assessing Darkness of the Human Kinome from a Medicinal Chemistry Perspective

Latin American Natural Product Database (LANaPDB): an update

Automated Adaptive Absolute Binding Free Energy Calculations

189 results in Keywords: Drug discovery