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Analytical Chemistry

Working Paper

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

Version 1 posted 15 June 2021

376

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Theoretical and Computational Chemistry

Working Paper

Building Block-Based Binding Predictions for DNA-Encoded Libraries

Chris Zhang, Mary Pitman, Anjali Dixit, Sumudu Leelananda, Henri Palacci, Meghan Lawler, Svetlana Belyanskaya, LaShadric Grady, Joe Franklin, Nicolas Tilmans, David Mobley

Version 1 posted 17 April 2023

1,997

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Biological and Medicinal Chemistry

Working Paper

Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Jonas Schaub, Julian Zander, Achim Zielesny, Christoph Steinbeck

Version 2 posted 26 October 2022

636

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Theoretical and Computational Chemistry

Working Paper

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Anita Rácz, Levente Mihalovits, Dávid Bajusz, Károly Héberger, Ramon Miranda-Quintana

Version 1 posted 01 April 2022

239

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Theoretical and Computational Chemistry

Working Paper

Drug interaction profiles classification: Sørensen–Dice coefficient based on MM/GBSA energies to explore focal adhesion kinase inhibitors

Patricia Quispe, Leandro Martínez Heredia, Ignacio León, Martin Lavecchia

Version 1 posted 30 August 2024

78

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Biological and Medicinal Chemistry

Working Paper

Using ML to repurpose FDA drugs for the treatment of Diabetic Cardiomyopathy

Vishnu Aravind, Alex Kumar

Version 1 posted 06 July 2023

149

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Theoretical and Computational Chemistry

Review

Molecular Similarity: Theory, Applications, and Perspectives

Kenneth Lopez Perez, Juan Avellaneda Tamayo, Lexin Chen, Edgar Lopez Lopez, K. Euridice Juarez Mercado, Jose Luis Medina Franco, Ramon Miranda-Quintana

Version 1 posted 24 November 2023

1,179

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Theoretical and Computational Chemistry

Working Paper

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

Armen G. Beck, Jonathan Fine, Yu-hong Lam, Edward C. Sherer, Erik L. Regalado, Pankaj Aggarwal

Version 1 posted 21 October 2024

218

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Theoretical and Computational Chemistry

Working Paper

iSIM: Instant Similarity

Kenneth Lopez Perez, Taewon Kim, Ramon Miranda-Quintana

Version 1 posted 17 November 2023

1,137

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

Thomas Summers, Qianyi Cheng, Manuel Palma, Diem-Trang Pham, Dudley Kelso III, Charles Edwin Webster, Nathan DeYonker

Version 2 posted 21 December 2020

594

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Refine Search

19 results in CLUSTERING in Keywords: CLUSTERING

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

Building Block-Based Binding Predictions for DNA-Encoded Libraries

Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK)

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Drug interaction profiles classification: Sørensen–Dice coefficient based on MM/GBSA energies to explore focal adhesion kinase inhibitors

Using ML to repurpose FDA drugs for the treatment of Diabetic Cardiomyopathy

Molecular Similarity: Theory, Applications, and Perspectives

Dedenser: a Python command line tool for clustering and downsampling chemical libraries

iSIM: Instant Similarity

Towards a cheminformatic design for quantum mechanical enzyme models: the case of catechol-O-methyltransferase

19 results in Keywords: CLUSTERING