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Biological and Medicinal Chemistry

Working Paper

A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants

Peter Ertl

Version 1 posted 16 March 2021

1,447

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2

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Theoretical and Computational Chemistry

Working Paper

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Mojtaba Haghighatlari, Gaurav Vishwakarma, Doaa Altarawy, Ramachandran Subramanian, Bhargava Urala Kota, Aditya Sonpal, Srirangaraj Setlur, Johannes Hachmann

Version 1 posted 26 June 2019

1,887

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1

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Theoretical and Computational Chemistry

Working Paper

Transformer-CNN: Fast and Reliable Tool for QSAR

Pavel Karpov, Guillaume Godin, Igor Tetko

Version 1 posted 21 October 2019

909

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1

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Theoretical and Computational Chemistry

Working Paper

Exploring Chemical Reaction Space With Reaction Difference Fingerprints and Parametric t-SNE

Mikhail Andronov, Maxim Fedorov, Sergey Sosnin

Version 2 posted 26 February 2021

589

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Biological and Medicinal Chemistry

Working Paper

Papyrus - A large scale curated dataset aimed at bioactivity predictions

Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Ad P. IJzerman, Bob van de Water, Gerard J. P. van Westen

Version 1 posted 01 November 2021

1,422

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1

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Theoretical and Computational Chemistry

Working Paper

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

Thomas Evangelidis, Ilektra-Chara Giassa,, Mario Lovrić

Version 2 posted 27 December 2022

364

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Organic Chemistry

Working Paper

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

Mikhail Andronov, Varvara Voinarovska, Natalia Andronova, Michael Wand, Djork-Arné Clevert, Jürgen Schmidhuber

Version 1 posted 14 November 2022

488

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Theoretical and Computational Chemistry

Working Paper

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

Juan V. Alegre-Requena, Shree Sowndarya, Turki Alturaifi, Raúl Pérez-Soto, Robert Paton

Version 1 posted 25 October 2022

761

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1

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Energy

Working Paper

High-Throughput and Data Driven Strategies for the Design of Deep-Eutectic Solvent Electrolytes

Jaime Rodriguez, Maria Politi, Stuart Adler, David Beck, Lilo Pozzo

Version 1 posted 30 March 2022

246

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1

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Theoretical and Computational Chemistry

Working Paper

Balsa: A Compact Line Notation Based on SMILES

Richard Apodaca

Version 1 posted 03 November 2022

479

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Refine Search

102 results in Cheminformatics in Keywords: Cheminformatics

A Web Tool for Calculating Substituent Descriptors Compatible with Hammett Sigma Constants

ChemML: A Machine Learning and Informatics Program Package for the Analysis, Mining, and Modeling of Chemical and Materials Data

Transformer-CNN: Fast and Reliable Tool for QSAR

Exploring Chemical Reaction Space With Reaction Difference Fingerprints and Parametric t-SNE

Papyrus - A large scale curated dataset aimed at bioactivity predictions

Enhancing Semiempirical Quantum Mechanical Scoring with Machine Learning: a new scoring function that accounts for both the enthalpic and entropic contributions to the ligand binding free energy

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

AQME: Automated Quantum Mechanical Environments for Researchers and Educators

High-Throughput and Data Driven Strategies for the Design of Deep-Eutectic Solvent Electrolytes

Balsa: A Compact Line Notation Based on SMILES

102 results in Keywords: Cheminformatics