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Hongming Chen
Hongming Chen
Bioland Laboratory
Verifierad e-postadress på grmh-gdl.cn
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The rise of deep learning in drug discovery
H Chen, O Engkvist, Y Wang, M Olivecrona, T Blaschke
Drug discovery today 23 (6), 1241-1250, 2018
11032018
Molecular de-novo design through deep reinforcement learning
M Olivecrona, T Blaschke, O Engkvist, H Chen
Journal of Cheminformatics 9, 48, 2017
7042017
Application of Generative Autoencoder in De Novo Molecular Design
T Blaschke, M Olivecrona, O Engkvist, J Bajorath, H Chen
Molecular informatics 37 (1-2), 1700123, 2018
3112018
On evaluating molecular-docking methods for pose prediction and enrichment factors
H Chen, PD Lyne, F Giordanetto, T Lovell, J Li
Journal of chemical information and modeling 46 (1), 401-415, 2006
2822006
Molecular sets (MOSES): a benchmarking platform for molecular generation models
D Polykovskiy, A Zhebrak, B Sanchez-Lengeling, S Golovanov, O Tatanov, ...
Frontiers in pharmacology 11, 565644, 2020
2412020
Chemical predictive modelling to improve compound quality
JG Cumming, AM Davis, S Muresan, M Haeberlein, H Chen
Nature reviews Drug discovery 12 (12), 948-962, 2013
2162013
A de novo molecular generation method using latent vector based generative adversarial network
O Prykhodko, SV Johansson, PC Kotsias, J Arús-Pous, EJ Bjerrum, ...
Journal of Cheminformatics 11 (1), 1-13, 2019
1532019
Randomized SMILES Strings Improve the Quality of Molecular Generative Models
J Arús-Pous, S Johansson, O Ptykhodko, EJ Bjerrum, C Tyrchan, ...
https://chemrxiv.org/articles …, 2019
1522019
On the integration of in silico drug design methods for drug repurposing
E March-Vila, L Pinzi, N Sturm, A Tinivella, O Engkvist, H Chen, G Rastelli
Frontiers in pharmacology, 298, 2017
1372017
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
J Sun, N Jeliazkova, V Chupakhin, JF Golib-Dzib, O Engkvist, L Carlsson, ...
Journal of cheminformatics 9 (1), 1-9, 2017
1292017
Exploring the GDB-13 chemical space using deep generative models
J Arús-Pous, T Blaschke, S Ulander, JL Reymond, H Chen, O Engkvist
Journal of cheminformatics 11 (1), 1-14, 2019
1172019
REINVENT 2.0: an AI tool for de novo drug design
T Blaschke, J Arús-Pous, H Chen, C Margreitter, C Tyrchan, O Engkvist, ...
Journal of chemical information and modeling 60 (12), 5918-5922, 2020
1112020
Beyond size, ionization state, and lipophilicity: influence of molecular topology on absorption, distribution, metabolism, excretion, and toxicity for druglike compounds
Y Yang, O Engkvist, A Llinàs, H Chen
Journal of medicinal chemistry 55 (8), 3667-3677, 2012
1092012
BIGCHEM: challenges and opportunities for big data analysis in chemistry
IV Tetko, O Engkvist, U Koch, JL Reymond, H Chen
Molecular informatics 35 (11-12), 615-621, 2016
1062016
Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks
PC Kotsias, J Arús-Pous, H Chen, O Engkvist, C Tyrchan, EJ Bjerrum
Nature Machine Intelligence 2 (5), 254-265, 2020
1002020
SMILES-based deep generative scaffold decorator for de-novo drug design
J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ...
Journal of cheminformatics 12 (1), 1-18, 2020
902020
MraY–antibiotic complex reveals details of tunicamycin mode of action
JK Hakulinen, J Hering, G Brändén, H Chen, A Snijder, M Ek, ...
Nature chemical biology 13 (3), 265-267, 2017
812017
Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction
M Withnall, E Lindelöf, O Engkvist, H Chen
Journal of cheminformatics 12 (1), 1-18, 2020
792020
PARM: a genetic evolved algorithm to predict bioactivity
H Chen, J Zhou, G Xie
Journal of Chemical Information and Computer Sciences 38 (2), 243-250, 1998
741998
Graph networks for molecular design
R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ...
Machine Learning: Science and Technology 2 (2), 025023, 2021
712021
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Artiklar 1–20