Improving Chemical Autoencoder Latent Space and Molecular De Novo Generation Diversity with Heteroencoders von Bjerrum, Esben Jannik, Sattarov, Boris

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Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planning von Thakkar, Amol, Chadimová, Veronika, Bjerrum, Esben Jannik, Engkvist, Ola, Reymond, Jean-Louis

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LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design von Fialková, Vendy, Zhao, Jiaxi, Papadopoulos, Kostas, Engkvist, Ola, Bjerrum, Esben Jannik, Kogej, Thierry, Patronov, Atanas

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A de novo molecular generation method using latent vector based generative adversarial network von Prykhodko, Oleksii, Johansson, Simon Viet, Kotsias, Panagiotis-Christos, Arús-Pous, Josep, Bjerrum, Esben Jannik, Engkvist, Ola, Chen, Hongming

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Graph networks for molecular design von Mercado, Rocío, Rastemo, Tobias, Lindelöf, Edvard, Klambauer, Günter, Engkvist, Ola, Chen, Hongming, Jannik Bjerrum, Esben

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Randomized SMILES strings improve the quality of molecular generative models von Arús-Pous, Josep, Johansson, Simon Viet, Prykhodko, Oleksii, Bjerrum, Esben Jannik, Tyrchan, Christian, Reymond, Jean-Louis, Chen, Hongming, Engkvist, Ola

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SMILES-based deep generative scaffold decorator for de-novo drug design von Arús-Pous, Josep, Patronov, Atanas, Bjerrum, Esben Jannik, Tyrchan, Christian, Reymond, Jean-Louis, Chen, Hongming, Engkvist, Ola

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Molecular optimization by capturing chemist’s intuition using deep neural networks von He, Jiazhen, You, Huifang, Sandström, Emil, Nittinger, Eva, Bjerrum, Esben Jannik, Tyrchan, Christian, Czechtizky, Werngard, Engkvist, Ola

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Metis: a python-based user interface to collect expert feedback for generative chemistry models von Menke, Janosch, Nahal, Yasmine, Bjerrum, Esben Jannik, Kabeshov, Mikhail, Kaski, Samuel, Engkvist, Ola

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Transformer-based molecular optimization beyond matched molecular pairs von He, Jiazhen, Nittinger, Eva, Tyrchan, Christian, Czechtizky, Werngard, Patronov, Atanas, Bjerrum, Esben Jannik, Engkvist, Ola

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Human-in-the-loop assisted de novo molecular design von Sundin, Iiris, Voronov, Alexey, Xiao, Haoping, Papadopoulos, Kostas, Bjerrum, Esben Jannik, Heinonen, Markus, Patronov, Atanas, Kaski, Samuel, Engkvist, Ola

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Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research von David, Laurianne, Arús-Pous, Josep, Karlsson, Johan, Engkvist, Ola, Bjerrum, Esben Jannik, Kogej, Thierry, Kriegl, Jan M, Beck, Bernd, Chen, Hongming

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Practical notes on building molecular graph generative models von Mercado, Rocío, Rastemo, Tobias, Lindelöf, Edvard, Klambauer, Günter, Engkvist, Ola, Chen, Hongming, Bjerrum, Esben Jannik

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Glutamate transport system as a key constituent of glutamosome: Molecular pathology and pharmacological modulation in chronic pain von Gegelashvili, Georgi, Bjerrum, Ole Jannik

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MicroRNA Biomarkers in Neurodegenerative Diseases and Emerging Nano-Sensors Technology von Shah, Pratik, Cho, Seok Keun, Thulstrup, Peter Waaben, Bjerrum, Morten Jannik, Lee, Phil Hyu, Kang, Ju-Hee, Bhang, Yong-Joo, Yang, Seong Wook

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Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain von Thakkar, Amol, Kogej, Thierry, Reymond, Jean-Louis, Engkvist, Ola, Bjerrum, Esben Jannik

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Chemformer: a pre-trained transformer for computational chemistry von Irwin, Ross, Dimitriadis, Spyridon, He, Jiazhen, Bjerrum, Esben Jannik

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De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping von Sattarov, Boris, Baskin, Igor I, Horvath, Dragos, Marcou, Gilles, Bjerrum, Esben Jannik, Varnek, Alexandre

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Exploring Graph Traversal Algorithms in Graph-Based Molecular Generation von Mercado, Rocío, Bjerrum, Esben J., Engkvist, Ola

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“Ring Breaker”: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space von Thakkar, Amol, Selmi, Nidhal, Reymond, Jean-Louis, Engkvist, Ola, Bjerrum, Esben Jannik

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