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Theoretical and Computational Chemistry

Practical Notes on Building Molecular Graph Generative Models

Rocío Mercado, Tobias Rastemo, Edvard Lindelöf, Günter Klambauer, Ola Engkvist, Hongming Chen, Esben Jannik Bjerrum

580

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Theoretical and Computational Chemistry

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

Lewis Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian Barrett, Andreas Bender, Ola Engkvist

228

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Biological and Medicinal Chemistry

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist

369

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Theoretical and Computational Chemistry

Exploring graph traversal algorithms in graph-based molecular generation

Rocío Mercado, Esben Bjerrum, Ola Engkvist

427

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Theoretical and Computational Chemistry

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

Thomas Blaschke, Ola Engkvist, Jürgen Bajorath, Hongming Chen

553

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Biological and Medicinal Chemistry

Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis

Benjamin Perry, yuichiro akao, Stacie Canan, Yafeng Cao, Kevin Condroski, Ola Engkvist, sachiko itono, rina kaki, chiaki kimura, Thierry Kogej, Charles E. Mowbray, kazuya nagaoka, Akira Naito, Hiromi Nakai, Garry Pairaudeau, Constantin Radu, Ieuan Roberts, mitsuyuki shimada, David Shum, Nao-aki Watanabe, huanxu xie, Shuji Yonezawa, Osamu Yoshida, Ryu Yoshida

279

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Theoretical and Computational Chemistry

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

Vigneshwari Subramanian, Ekaterina Ratkova, David Palmer, Ola Engkvist, Maxim Fedorov, Antonio Llinas

375

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Theoretical and Computational Chemistry

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

Lewis Mervin, Avid M. Afzal, Ola Engkvist, Andreas Bender

810

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Theoretical and Computational Chemistry

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

Esben Jannik Bjerrum, Amol Thakkar, Ola Engkvist

514

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Theoretical and Computational Chemistry

Clustering of Synthetic Routes Using Tree Edit Distance

Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum

291

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40 results in Ola Engkvist in Authors: Ola Engkvist

Practical Notes on Building Molecular Graph Generative Models

View abstract keyboard_arrow_down

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

View abstract keyboard_arrow_down

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

View abstract keyboard_arrow_down

Exploring graph traversal algorithms in graph-based molecular generation

View abstract keyboard_arrow_down

Memory-Assisted Reinforcement Learning for Diverse Molecular De Novo Design

View abstract keyboard_arrow_down

Collaborative Virtual Screening to Elaborate an Imidazo[1,2-A]pyridine Hit Series for Visceral Leishmaniasis

View abstract keyboard_arrow_down

Multi-Solvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

View abstract keyboard_arrow_down

A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions

View abstract keyboard_arrow_down

Artificial Applicability Labels for Improving Policies in Retrosynthesis Prediction

View abstract keyboard_arrow_down

Clustering of Synthetic Routes Using Tree Edit Distance

View abstract keyboard_arrow_down

40 results in Authors: Ola Engkvist