引用次数
引用: 11,671
H-指数: 51
I10-指数 : 129
出版物: 205
A comparison between the NEMO intermolecular water potential and ab initio quantum chemical calculations for the water trimer tetramer
OLA ENGKVIST , NICLAS FORSBERG , MARTIN SCHUTZ , GUNNAR KARLSTROM
Molecular Physics 90 ( 2) 277 -287
16
1997
Evaluation of Reinforcement Learning in Transformer-based Molecular Design
Jiazhen He , Alessandro Tibo , Jon Paul Janet , Eva Nittinger
1
2024
Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
J Struble Thomas , C Alvarez Juan , P Brown Scott , Chytil Milan
Journal of medicinal chemistry
Introduction to Pharmaceutical Bioinformatics
Ola Engkvist , Egon Willighagen , Ola Spjuth , Maris Lapins
Oakleaf Academic
10
2010
The INFUSIS Project: Data and Text Mining for In Silico Modeling
Cecilia Sönströd , Ola Engkvist , Tuve Löfström , Sorel Muresan
The Swedish AI Society Workshop May 20-21; 2010; Uppsala University ( 048) 65 -70
2010
Using Conformal Prediction to Prioritize Compound Synthesis in Drug Discovery
Ola Engkvist , Tuve Löfström , Oscar Hammar , Lars Carlsson
The 6th Symposium on Conformal and Probabilistic Prediction with Applications, (COPA 2017), 13-16 June, 2017, Stockholm, Sweden 174 -184
1
2017
Application of generative autoencoder in de novo molecular design
Jürgen Bajorath , Ola Engkvist , Hongming Chen , Marcus Olivecrona
arXiv: Learning
325
2017
Venn-Abers predictors for improved compound iterative screening in drug discovery
Ola Engkvist , Lars Carlsson , Thierry Kogej , Ruben Buendia
Conformal and Probabilistic Prediction and Applications 201 -219
1
2018
Molecular optimization by capturing chemist's intuition using deep neural networks.
Christian Tyrchan , Ola Engkvist , Jiazhen He , Emil Sandström
Journal of Cheminformatics 13 ( 1) 26 -26
40
2021
Comparative Study of Deep Generative Models on Chemical Space Coverage.
Ola Engkvist , Rocío Mercado , Hongming Chen , Jie Zhang
Journal of Chemical Information and Modeling
26
2021
Retrosynthetic accessibility score (RAscore) – rapid machine learned synthesizability classification from AI driven retrosynthetic planning
Ola Engkvist , Jean-Louis Reymond , Amol Thakkar , Amol Thakkar
Chemical Science 12 ( 9) 3339 -3349
52
2021
MAIP: a web service for predicting blood-stage malaria inhibitors.
Ola Engkvist , Jeremy N. Burrows , Andrew R. Leach , Andreas Verras
Journal of Cheminformatics 13 ( 1) 13 -13
1
2021
A Review of Biomedical Datasets Relating to Drug Discovery: A Knowledge Graph Perspective.
Stephen Bonner , Ian P Barrett , Cheng Ye , Rowan Swiers
arXiv: Artificial Intelligence
29
2021
Public-Private Partnerships: Compound and Data Sharing in Drug Discovery and Development.
Ola Engkvist , Isabella Feierberg , Preeti Iyer , Andrew M. Davis
SLAS DISCOVERY: Advancing the Science of Drug Discovery 26 ( 5) 604 -619
2021
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions.
Ola Engkvist , Avid M. Afzal , Andreas Bender , Lewis H. Mervin
Journal of Chemical Information and Modeling 61 ( 3) 1444 -1456
1
2021
Understanding the Performance of Knowledge Graph Embeddings in Drug Discovery.
Stephen Bonner , Ian P Barrett , Cheng Ye , Rowan Swiers
arXiv: Biomolecules
16
2021
Has Drug Design Augmented by Artificial Intelligence Become a Reality
Hongming Chen , Ola Engkvist
Trends in Pharmacological Sciences 40 ( 11) 806 -809
8
2019
Accurate Hit Estimation for Iterative Screening Using Venn-ABERS Predictors.
Ruben Buendia , Thierry Kogej , Ola Engkvist , Lars Carlsson
Journal of Chemical Information and Modeling 59 ( 3) 1230 -1237
3
2019
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
Stephanie K. Ashenden , Thierry Kogej , Ola Engkvist , Andreas Bender
Journal of Chemical Information and Modeling 57 ( 11) 2741 -2753
4
2017
Designing a Combinatorial Library by Using Reagent Pharmacophore Fingerprint
Hongming Chen , Ulf Börjesson , Ola Engkvist , Thierry Kogej
Qsar & Combinatorial Science 28 ( 8) 840 -844
2009