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Theoretical and Computational Chemistry

Working Paper

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

Shuangjia Zheng, Zengrong Lei, Haitao Ai, Hongming Chen, Daiguo Deng, Yuedong Yang

Version 1 posted 28 September 2020

1,378

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4

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Theoretical and Computational Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

Version 1 posted 15 February 2019

674

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1

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Theoretical and Computational Chemistry

Working Paper

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars-Anders Carlson, Ola Engkvist, Hongming Chen

Version 1 posted 15 August 2018

1,108

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Theoretical and Computational Chemistry

Working Paper

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Jie Zhang, Rocío Mercado, Ola Engkvist, Hongming Chen

Version 3 posted 05 February 2021

1,971

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1

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Theoretical and Computational Chemistry

Working Paper

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen

Version 1 posted 23 July 2020

711

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1

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Theoretical and Computational Chemistry

Working Paper

3D conformational generative models for biological structures using graph information embedded relative coordinates

Mingyuan Xu, Weifeng Huang, Min Xu, Jinping Lei, Hongming Chen

Version 1 posted 27 January 2022

246

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Theoretical and Computational Chemistry

Working Paper

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum

Version 2 posted 25 November 2019

2,515

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2

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Theoretical and Computational Chemistry

Working Paper

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 1 posted 21 January 2020

2,252

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2

Citations

Biological and Medicinal Chemistry

Working Paper

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

Mingyuan Xu, Ting Ran, Hongming Chen

Version 1 posted 30 December 2020

1,050

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2

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Theoretical and Computational Chemistry

Working Paper

REINVENT 2.0 – an AI Tool for De Novo Drug Design

Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov

Version 3 posted 26 August 2020

8,155

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1

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Refine Search

25 results in HongMing Chen in Authors: HongMing Chen

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Comparative Study of Deep Generative Models on Chemical Space Coverage (v18)

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

3D conformational generative models for biological structures using graph information embedded relative coordinates

Direct Steering of de novo Molecular Generation using Descriptor Conditional Recurrent Neural Networks (cRNNs)

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

De Novo Molecule Design Through Molecular Generative Model Conditioned by 3D Information of Protein Binding Sites

REINVENT 2.0 – an AI Tool for De Novo Drug Design

25 results in Authors: HongMing Chen