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Theoretical and Computational Chemistry

Working Paper

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender

Version 2 posted 07 May 2020

1,178

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Nanoscience

Working Paper

Controlling the rotation modes of hematite nanospindles by dynamic magnetic fields

Dirk Honecker, Philipp Bender, Yannic Falke, Dominique Dresen, Matthias Kundt, Annette Schmidt, Andreas Tschöpe, Michael Sztucki, Manfred Burghammer, Sabrina Disch

Version 1 posted 31 January 2022

294

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Theoretical and Computational Chemistry

Working Paper

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Morgan Thomas, Rob Smith, Noel M. O’Boyle, Chris de Graaf, Andreas Bender

Version 1 posted 02 March 2021

944

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Biological and Medicinal Chemistry

Working Paper

Multitask Bioactivity Predictions Using Structural Chemical and Cell Morphology Information

Maria-Anna Trapotsi, Ian Barrett, Lewis Mervin, Avid M. Afzal, Noé Sturm, Ola Engkvist, Andreas Bender

Version 1 posted 29 June 2020

614

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Theoretical and Computational Chemistry

Working Paper

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Koichi Handa, Morgan Thomas, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Version 2 posted 20 November 2023

703

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Theoretical and Computational Chemistry

Working Paper

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

Lewis Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian Barrett, Andreas Bender, Ola Engkvist

Version 1 posted 07 May 2021

357

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Biological and Medicinal Chemistry

Working Paper

MolScore: A scoring and evaluation framework for de novo drug design

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 2 posted 05 March 2024

976

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Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Version 1 posted 15 April 2022

517

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1

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Theoretical and Computational Chemistry

Working Paper

Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models

Koichi Handa, Shunta Sasaki, Satoshi Asano, Michiharu Kageyama, Takeshi Iijima, Andreas Bender

Version 1 posted 13 March 2024

357

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Theoretical and Computational Chemistry

Working Paper

An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications

Kamen Petrov, Andreas Bender

Version 1 posted 08 August 2024

98

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10 results in Andreas Bender in Authors: Andreas Bender

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Controlling the rotation modes of hematite nanospindles by dynamic magnetic fields

Comparison of Structure- and Ligand-Based Scoring Functions for Deep Generative Models: A GPCR Case Study

Multitask Bioactivity Predictions Using Structural Chemical and Cell Morphology Information

On The Difficulty of Validating Molecular Generative Models Realistically: A Case Study on Public and Proprietary Data

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

MolScore: A scoring and evaluation framework for de novo drug design

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models

An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications

10 results in Authors: Andreas Bender