Search

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

Noé Sturm, Jiangming Sun, Yves Vandriessche, Andreas Mayr, Günter Klambauer, Lars-Anders Carlson, Ola Engkvist, Hongming Chen

1,049

Downloads

1

Citations

Biological and Medicinal Chemistry

Working Paper

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

315

Downloads

Theoretical and Computational Chemistry

Working Paper

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

Amol Thakkar, Nidhal Selmi, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

1,639

Downloads

Theoretical and Computational Chemistry

Working Paper

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

396

Downloads

1

Citations

Theoretical and Computational Chemistry

Working Paper

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum

283

Downloads

Theoretical and Computational Chemistry

Working Paper

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

Jiazhen He, huifang you, Emil Sandström, eva nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist

1,373

Downloads

Theoretical and Computational Chemistry

Working Paper

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

Amol Thakkar, Thierry Kogej, Jean-Louis Reymond, Ola Engkvist, Esben Jannik Bjerrum

1,129

Downloads

Theoretical and Computational Chemistry

Working Paper

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

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

930

Downloads

Theoretical and Computational Chemistry

Working Paper

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist

1,886

Downloads

2

Citations

Theoretical and Computational Chemistry

Working Paper

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

Oliver Laufkötter, Noé Sturm, Jürgen Bajorath, Ola Engkvist, Hongming Chen

592

Downloads

1

Citations

Refine Search

45 results in Ola Engkvist in Authors: Ola Engkvist

Application of Bioactivity Profile Based Fingerprints for Building Machine Learning Models

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

‘Ring Breaker’: Neural Network Driven Synthesis Prediction of the Ring System Chemical Space

View abstract keyboard_arrow_down

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

View abstract keyboard_arrow_down

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

View abstract keyboard_arrow_down

Molecular Optimization by Capturing Chemist’s Intuition Using Deep Neural Networks

View abstract keyboard_arrow_down

Datasets and Their Influence on the Development of Computer Assisted Synthesis Planning Tools in the Pharmaceutical Domain

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

SMILES-Based Deep Generative Scaffold Decorator for De-Novo Drug Design

View abstract keyboard_arrow_down

Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold-hopping capability

View abstract keyboard_arrow_down

45 results in Authors: Ola Engkvist