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Biological and Medicinal Chemistry

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Physical Chemistry

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Theoretical and Computational Chemistry

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Working Paper

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Keywords

molecular generative model

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5 results in Keywords: molecular generative model

Biological and Medicinal Chemistry

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

Augmented Memory: Capitalizing on Experience Replay to Accelerate De Novo Molecular Design

Jeff Guo, Philippe Schwaller

Version 3 posted 22 May 2023

961

Downloads

Theoretical and Computational Chemistry

MERMAID: An Open Source Automated Hit-to-Lead Method Based on Deep Reinforcement Learning

Daiki Erikawa, Nobuaki Yasuo, Masakazu Sekijima

Version 1 posted 20 April 2021

534

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Theoretical and Computational Chemistry

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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Theoretical and Computational Chemistry

Tree-Invent: A novel molecular generative model constrained with topological tree

Mingyuan Xu, HongMing Chen

Version 1 posted 29 March 2023

443

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