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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

365

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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

581

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Theoretical and Computational Chemistry

Working Paper

Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 26 February 2021

532

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Theoretical and Computational Chemistry

Working Paper

Tutorials on How to Build Non-Markovian Dynamic Models from Molecular Dynamics Simulations for Studying Protein Dynamics

Yue Wu, Siqin Cao, Yunrui Qiu, Xuhui Huang

Version 1 posted 28 November 2023

746

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1

Citations

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

151

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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

56

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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

1,078

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1

Citations

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

1,061

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Physical Chemistry

Working Paper

Fast and accurate excited states predictions: Machine learning and diabatization

Štěpán Sršeň, O. Anatole von Lilienfeld, Petr Slavicek

Version 1 posted 26 May 2023

455

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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

1,923

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Refine Search

19 results in CLUSTERING in Keywords: CLUSTERING

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

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

Deep Learning Combined with IAST to Screen Thermodynamically Feasible MOFs for Adsorption-Based Separation of Multiple Binary Mixtures

Tutorials on How to Build Non-Markovian Dynamic Models from Molecular Dynamics Simulations for Studying Protein Dynamics

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

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

iSIM: Instant Similarity

Molecular Similarity: Theory, Applications, and Perspectives

Fast and accurate excited states predictions: Machine learning and diabatization

Building Block-Based Binding Predictions for DNA-Encoded Libraries

19 results in Keywords: CLUSTERING