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Organometallic Chemistry

Working Paper

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Pascal Friederich, Gabriel dos Passos Gomes, Riccardo De Bin, Alan Aspuru-Guzik, David Balcells

Version 1 posted 27 November 2019

1,602

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Theoretical and Computational Chemistry

Working Paper

Reaction Networks and the Metric Structure of Chemical Space(s)

Dmitrij Rappoport

Version 1 posted 28 January 2019

902

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Theoretical and Computational Chemistry

Working Paper

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

Alice Capecchi, Jean-Louis Reymond

Version 1 posted 02 September 2020

319

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Theoretical and Computational Chemistry

Working Paper

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

Philippe Schwaller, Riccardo Petraglia, Valerio Zullo, Vishnu H Nair, Rico Andreas Haeuselmann, Riccardo Pisoni, Costas Bekas, Anna Iuliano, Teodoro Laino

Version 1 posted 21 October 2019

1,003

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1

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Biological and Medicinal Chemistry

Working Paper

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Alice Capecchi, Daniel Probst, Jean-Louis Reymond

Version 1 posted 19 March 2020

1,185

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Biological and Medicinal Chemistry

Working Paper

Alchemical Analysis of FDA Approved Drugs

Markus Orsi, Daniel Probst, Philippe Schwaller, Jean-Louis Reymond

Version 1 posted 15 March 2023

537

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Analytical Chemistry

Review

Critical assessment of the chemical space covered by LC-HRMS non-targeted analysis

Tobias Hulleman, Viktoriia Turkina, Jake W. O’Brien, Aleksandra Chojnacka, Kevin V. Thomas, Saer Samanipour

Version 2 posted 16 August 2023

339

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Biological and Medicinal Chemistry

Working Paper

Molecular Framework Analysis of the Generated Database GDB-13s

Ye Buehler, Jean-Louis Reymond

Version 1 posted 02 September 2022

324

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Theoretical and Computational Chemistry

Working Paper

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

Takafumi Shiraogawa, Jun-ya Hasegawa

Version 1 posted 11 January 2023

157

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Physical Chemistry

Working Paper

Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space

Szabolcs Góger, Leonardo Medrano Sandonas, Carolin Müller, Alexandre Tkatchenko

Version 1 posted 18 May 2023

319

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71 results in Chemical space in Keywords: Chemical space

Machine Learning Reactivity in the Chemical Space Surrounding Vaska's Complex

Reaction Networks and the Metric Structure of Chemical Space(s)

Assigning the Origin of Microbial Natural Products by Chemical Space Map and Machine Learning

Predicting Retrosynthetic Pathways Using a Combined Linguistic Model and Hyper-Graph Exploration Strategy

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the Metabolome

Alchemical Analysis of FDA Approved Drugs

Critical assessment of the chemical space covered by LC-HRMS non-targeted analysis

Molecular Framework Analysis of the Generated Database GDB-13s

Optimization of General Molecular Properties in the Equilibrium Geometry Using Quantum Alchemy: An Inverse Molecular Design Approach

Data-Driven Tailoring of Molecular Dipole Polarizability and Frontier Orbital Energies in Chemical Compound Space

71 results in Keywords: Chemical space