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Theoretical and Computational Chemistry

Working Paper

Ringtail: a Python tool for efficient management and storage of virtual screening results

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

Version 1 posted 15 November 2022

483

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Biological and Medicinal Chemistry

Working Paper

7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries are Potent and Selective Inhibitors of DNA Methyltransferase 1

José L. Medina-Franco, Edgar López-López, Liliam P. Martínez-Fernández

Version 1 posted 08 March 2022

228

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Organic Chemistry

Working Paper

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

Angus E. MacMillan, Wilson W. X. Wu, Paula L. Nichols, Benedikt M. Wanner, Jeffrey Bode

Version 1 posted 19 September 2022

687

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Organic Chemistry

Working Paper

The Carbodiimide Click Reaction Provides Rapid and Conver-gent Access to Aminotriazoloquinazolines

Elisabeth Hennessy, Maximilian Palkowitz, Josep Saurí, Aaron Sather

Version 1 posted 20 June 2022

519

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Chemical Education

Review

INSPIRE: Development of an Interdisciplinary Summer Program in Research and Entrepreneurship

Abootaleb Sedighi, Tudor Radu, Qirat Ashraf, Balmiki Kumar, Erica Quilates, Rima Rahmatullah, Joshua N. Milstein

Version 1 posted 20 April 2023

74

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Biological and Medicinal Chemistry

Working Paper

Conditional 𝛽-VAE for De Novo Molecular Generation

Ryan Richards, Austen Groener

Version 1 posted 02 May 2022

1,088

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Mol-Zero-GAN: Zero-Shot Adaptation of Molecular Generative Adversarial Network for Specific Protein Targets

Ravipas Aphikulvanich, Natapol Pornputtapong, Duangdao Wichadakul

Version 1 posted 02 May 2023

384

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Biological and Medicinal Chemistry

Working Paper

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Tatsuya Yoshizawa, Shoichi Ishida, Tomohiro Sato, Masateru Ohta, Teruki Honma, Kei Terayama

Version 2 posted 21 June 2022

334

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Theoretical and Computational Chemistry

Working Paper

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

David Buterez, Jon Paul Janet, Steven Kiddle, Dino Oglic, Pietro Liò

Version 3 posted 19 January 2024

1,629

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Biological and Medicinal Chemistry

Review

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

Haotong Sun, Yinghui Jiang, Minhao Wang, Xianglu Xiao, Xinchen Wan, Miru Tang, Xurui Jin, Zhangming Niu, Hongming Chen

Version 1 posted 23 December 2022

240

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163 results in Drug discovery in Keywords: Drug discovery

Ringtail: a Python tool for efficient management and storage of virtual screening results

7-Aminoalkoxy-Quinazolines from Epigenetic Focused Libraries are Potent and Selective Inhibitors of DNA Methyltransferase 1

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

The Carbodiimide Click Reaction Provides Rapid and Conver-gent Access to Aminotriazoloquinazolines

INSPIRE: Development of an Interdisciplinary Summer Program in Research and Entrepreneurship

Conditional 𝛽-VAE for De Novo Molecular Generation

Mol-Zero-GAN: Zero-Shot Adaptation of Molecular Generative Adversarial Network for Specific Protein Targets

Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search

Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting

A Novel Atom Pair Attention Methodology for Molecular Representation Learning

163 results in Keywords: Drug discovery