دنبال کردن
Ola Engkvist
Ola Engkvist
AstraZeneca R&D Gothenburg Orcid:0000-0003-4970-6461
ایمیل تأیید شده در astrazeneca.com - صفحهٔ اصلی
عنوان
نقل شده توسط
نقل شده توسط
سال
The rise of deep learning in drug discovery‏
H Chen, O Engkvist, Y Wang, M Olivecrona, T Blaschke‏
Drug discovery today 23 (6), 1241-1250, 2018‏
18522018
Molecular de-novo design through deep reinforcement learning‏
M Olivecrona, T Blaschke, O Engkvist, H Chen‏
Journal of cheminformatics 9 (1), 48, 2017‏
13082017
Molecular representations in AI-driven drug discovery: a review and practical guide‏
L David, A Thakkar, R Mercado, O Engkvist‏
Journal of cheminformatics 12 (1), 56, 2020‏
5272020
Application of Generative Autoencoder in De Novo Molecular Design‏
T Blaschke, M Olivecrona, O Engkvist, J Bajorath, H Chen‏
Molecular informatics 37 (1-2), 1700123, 2018‏
4752018
REINVENT 2.0: an AI tool for de novo drug design‏
T Blaschke, J Arús-Pous, H Chen, C Margreitter, C Tyrchan, O Engkvist, ...‏
Journal of chemical information and modeling 60 (12), 5918-5922, 2020‏
3872020
A de novo molecular generation method using latent vector based generative adversarial network‏
O Prykhodko, SV Johansson, P Kotsias, J Arús-Pous, EJ Bjerrum, ...‏
Journal of Cheminformatics 11 (74), 2019‏
3852019
Randomized SMILES strings improve the quality of molecular generative models‏
J Arús-Pous, SV Johansson, O Prykhodko, EJ Bjerrum, C Tyrchan, ...‏
Journal of cheminformatics 11, 1-13, 2019‏
3342019
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning‏
S Genheden, A Thakkar, V Chadimová, JL Reymond, O Engkvist, ...‏
Journal of cheminformatics 12 (1), 70, 2020‏
3072020
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics‏
J Sun, N Jeliazkova, V Chupakhin, JF Golib-Dzib, O Engkvist, L Carlsson, ...‏
Journal of cheminformatics 9, 1-9, 2017‏
2332017
On the integration of in silico drug design methods for drug repurposing‏
E March-Vila, L Pinzi, N Sturm, A Tinivella, O Engkvist, H Chen, G Rastelli‏
Frontiers in pharmacology 8, 272508, 2017‏
2292017
Graph networks for molecular design‏
R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ...‏
Machine Learning: Science and Technology 2 (2), 025023, 2021‏
2222021
Current and future roles of artificial intelligence in medicinal chemistry synthesis‏
TJ Struble, JC Alvarez, SP Brown, M Chytil, J Cisar, RL DesJarlais, ...‏
Journal of medicinal chemistry 63 (16), 8667-8682, 2020‏
2142020
Accurate intermolecular potentials obtained from molecular wave functions: Bridging the gap between quantum chemistry and molecular simulations‏
O Engkvist, PO Åstrand, G Karlström‏
Chemical Reviews 100 (11), 4087-4108, 2000‏
2132000
Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks‏
PC Kotsias, J Arús-Pous, H Chen, O Engkvist, C Tyrchan, EJ Bjerrum‏
Nature Machine Intelligence 2 (5), 254-265, 2020‏
2072020
Computational prediction of chemical reactions: current status and outlook‏
O Engkvist, PO Norrby, N Selmi, Y Lam, Z Peng, EC Sherer, W Amberg, ...‏
Drug discovery today 23 (6), 1203-1218, 2018‏
2022018
Exploring the GDB-13 chemical space using deep generative models‏
J Arús-Pous, T Blaschke, S Ulander, JL Reymond, H Chen, O Engkvist‏
Journal of cheminformatics 11 (1), 20, 2019‏
1912019
SMILES-based deep generative scaffold decorator for de-novo drug design‏
J Arús-Pous, A Patronov, EJ Bjerrum, C Tyrchan, JL Reymond, H Chen, ...‏
Journal of cheminformatics 12, 1-18, 2020‏
1792020
Characterization of a conserved structural determinant controlling protein kinase sensitivity to selective inhibitors‏
S Blencke, B Zech, O Engkvist, Z Greff, L Őrfi, Z Horváth, G Kéri, A Ullrich, ...‏
Chemistry & biology 11 (5), 691-701, 2004‏
1762004
Structure and vibrational dynamics of the benzene dimer‏
V Špirko, O Engkvist, P Soldán, HL Selzle, EW Schlag, P Hobza‏
The Journal of chemical physics 111 (2), 572-582, 1999‏
1751999
Building attention and edge message passing neural networks for bioactivity and physical–chemical property prediction‏
M Withnall, E Lindelöf, O Engkvist, H Chen‏
Journal of Cheminformatics 12 (1), 1, 2020‏
1742020
سیستم در حال حاضر قادر به انجام عملکرد نیست. بعداً دوباره امتحان کنید.
مقاله‌ها 1–20