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Biological and Medicinal Chemistry

Working Paper

Diff-Shape: A Novel Constrained Diffusion Model for Shape based De Novo Drug Design

Jie Lin, Mingyuan Xu, Hongming Chen

Version 1 posted 30 April 2024

536

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Theoretical and Computational Chemistry

Working Paper

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

Haoyang Liu, Yifei Qin, Zhangming Niu, Mingyuan Xu, Jiaqiang Wu, Xianglu Xiao, Jinping Lei, Ting Ran, Hongming Chen

Version 3 posted 14 August 2024

526

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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

1,041

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Exploring the GDB-13 Chemical Space Using Deep Generative Models

Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

Version 2 posted 19 October 2018

1,796

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Theoretical and Computational Chemistry

Working Paper

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Oleksii Prykhodko, Simon Viet Johansson, Panagiotis-Christos Kotsias, Josep Arús-Pous, Esben Jannik Bjerrum, Ola Engkvist, Hongming Chen

Version 4 posted 23 September 2019

2,068

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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

1,357

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4

Citations

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

7,922

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1

Citations

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

666

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

Simon Viet Johansson, Oleksii Prykhodko, Josep Arús-Pous, Ola Engkvist, Hongming Chen

Version 1 posted 04 September 2019

996

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1

Citations

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

1,100

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Refine Search

25 results in Hongming Chen in Authors: Hongming Chen

Diff-Shape: A Novel Constrained Diffusion Model for Shape based De Novo Drug Design

How good are current pocket based 3D generative models? : The benchmark set and evaluation of protein pocket based 3D molecular generative models

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

Exploring the GDB-13 Chemical Space Using Deep Generative Models

A De Novo Molecular Generation Method Using Latent Vector Based Generative Adversarial Network

Deep Scaffold Hopping with Multi-modal Transformer Neural Networks

REINVENT 2.0 – an AI Tool for De Novo Drug Design

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

Comparison Between SMILES-Based Differential Neural Computer and Recurrent Neural Network Architectures for De Novo Molecule Design

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

25 results in Authors: Hongming Chen