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Theoretical and Computational Chemistry

Working Paper

Towards quantum informed atom pairs

Bartłomiej Fliszkiewicz, Marcin Sajdak

Version 1 posted 23 November 2023

80

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Theoretical and Computational Chemistry

Working Paper

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Fergus Boyles, Charlotte M Deane, Garrett Morris

Version 1 posted 23 May 2019

754

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1

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Catalysis

Review

Organopalladium Catalysis as a Proving Ground for Data-Rich Approaches to Reaction Development and Quantitative Predictions

Jingru Lu, David Leitch

Version 2 posted 11 October 2023

339

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Theoretical and Computational Chemistry

Working Paper

Holistic Prediction of Nucleophilicity and Electrophilicity Based on a Machine Learning Approach

Yidi Liu, Qi Yang, Junjie Cheng, Long Zhang, Sanzhong Luo, Jin-Pei Cheng

Version 1 posted 12 January 2023

611

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Organic Chemistry

Working Paper

A generally applicable quantitative reactivity model for nucleophilic aromatic substitution built from simple descriptors

Jingru Lu, Irina Paci, David Leitch

Version 1 posted 19 July 2022

775

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Theoretical and Computational Chemistry

Working Paper

Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products

Nathaniel Thomas, Sweekrit Bhatnagar, Avirral Agarwal, Anya Iyer, Niranjana Sankar, Manav Bhargava, Spencer Ye, Edwin Li, Ritam Nandi, Edward Njoo, Robert Downing

Version 1 posted 03 October 2023

237

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Theoretical and Computational Chemistry

Working Paper

GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit

Joao Aires-de-Sousa

Version 1 posted 27 April 2023

596

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Theoretical and Computational Chemistry

Working Paper

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

Shree Sowndarya S. V., Peter St. John, Robert Paton

Version 1 posted 13 May 2021

719

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Theoretical and Computational Chemistry

Working Paper

A study of boosting molecular descriptors with quantum-derived features in prediction of maximum emission wavelengths of chromophores.

Bartłomiej Fliszkiewicz

Version 2 posted 25 June 2021

561

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Theoretical and Computational Chemistry

Working Paper

Data-science driven autonomous process optimization

Melodie Christensen, Lars Yunker, Folarin Adedeji, Florian Häse, Loic Roch, Tobias Gensch, Gabriel dos Passos Gomes, Tara Zepel, Matthew Sigman, Alan Aspuru-Guzik, Jason Hein

Version 2 posted 03 November 2020

2,315

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4

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Refine Search

15 results in Molecular descriptors in Keywords: Molecular descriptors

Towards quantum informed atom pairs

Learning from the Ligand: Using Ligand-Based Features to Improve Binding Affinity Prediction

Organopalladium Catalysis as a Proving Ground for Data-Rich Approaches to Reaction Development and Quantitative Predictions

Holistic Prediction of Nucleophilicity and Electrophilicity Based on a Machine Learning Approach

A generally applicable quantitative reactivity model for nucleophilic aromatic substitution built from simple descriptors

Key Molecular Descriptors Distinguishing Between Synthetic and Natural Products

GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

A study of boosting molecular descriptors with quantum-derived features in prediction of maximum emission wavelengths of chromophores.

Data-science driven autonomous process optimization

15 results in Keywords: Molecular descriptors