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Patronov, Atanas
46  results:
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1

Link-INVENT: generative linker design with reinforcement le..:

Guo, Jeff ; Knuth, Franziska ; Margreitter, Christian...
Digital Discovery.  2 (2023)  2 - p. 392-408 , 2023
Link: https://doi.org/10.1039/..
 
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2

Author Correction: Improving de novo molecular design with ..:

Guo, Jeff ; Fialková, Vendy ; Arango, Juan Diego...
Nature Machine Intelligence.  4 (2022)  8 - p. 731-731 , 2022
Link: https://doi.org/10.1038/..
 
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3

Approaches using AI in medicinal chemistry:

, In: Computational and Data-Driven Chemistry Using Artificial Intelligence,
Tyrchan, Christian ; Nittinger, Eva ; Gogishvili, Dea.. - p. 111-159 , 2022
Link: https://doi.org/10.1016/..
 
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4

Transformer-based molecular optimization beyond matched mol..:

He, Jiazhen ; Nittinger, Eva ; Tyrchan, Christian...
Journal of Cheminformatics.  14 (2022)  1 - p. , 2022
Link: https://doi.org/10.1186/..
 
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5

Human-in-the-loop assisted de novo molecular design:

Sundin, Iiris ; Voronov, Alexey ; Xiao, Haoping...
Journal of Cheminformatics.  14 (2022)  1 - p. , 2022
Link: https://doi.org/10.1186/..
 
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6

Improving de novo molecular design with curriculum learning:

Guo, Jeff ; Fialková, Vendy ; Arango, Juan Diego...
Nature Machine Intelligence.  4 (2022)  6 - p. 555-563 , 2022
Link: https://doi.org/10.1038/..
 
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7

Structure-Aware Multimodal Deep Learning for Drug–Protein I..:

Wang, Penglei ; Zheng, Shuangjia ; Jiang, Yize...
Journal of Chemical Information and Modeling.  62 (2022)  5 - p. 1308-1317 , 2022
Link: https://doi.org/10.1021/..
 
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8

Contributors:

, In: Computational and Data-Driven Chemistry Using Artificial Intelligence,
Akitsu, Takashiro ; Bissadi, Golnaz ; Cauchy, Thomas... - p. ix-x , 2022
Link: https://doi.org/10.1016/..
 
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9

Human-in-the-loop assisted de novo molecular design:

Sundin, Iiris ; Voronov, Alexey ; Xiao, Haoping...
JOURNAL OF CHEMINFORMATICS.  , 2022
Link: https://aaltodoc.aalto.f..
 
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10

Transformer-based molecular optimization beyond matched mol..:

He, Jiazhen ; Nittinger, Eva ; Tyrchan, Christian...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8962145/.  , 2022
Link: http://www.ncbi.nlm.nih...
 
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11

Human-in-the-loop assisted de novo molecular design:

Sundin, Iiris ; Voronov, Alexey ; Xiao, Haoping...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9795720/.  , 2022
Link: http://www.ncbi.nlm.nih...
 
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12

Transformer-based molecular optimization beyond matched mol..:

Jiazhen He ; Eva Nittinger ; Christian Tyrchan...
https://doi.org/10.1186/s13321-022-00599-3.  , 2022
Link: https://doi.org/10.1186/..
 
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13

De novo design with deep generative models based on 3D simi..:

Papadopoulos, Kostas ; Giblin, Kathryn A. ; Janet, Jon Paul..
Bioorganic & Medicinal Chemistry.  44 (2021)  - p. 116308 , 2021
Link: https://doi.org/10.1016/..
 
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14

LibINVENT: Reaction-based Generative Scaffold Decoration fo..:

Fialková, Vendy ; Zhao, Jiaxi ; Papadopoulos, Kostas...
Journal of Chemical Information and Modeling.  62 (2021)  9 - p. 2046-2063 , 2021
Link: https://doi.org/10.1021/..
 
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15

DockStream: a docking wrapper to enhance de novo molecular ..:

Guo, Jeff ; Janet, Jon Paul ; Bauer, Matthias R....
Journal of Cheminformatics.  13 (2021)  1 - p. , 2021
Link: https://doi.org/10.1186/..
 
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