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O

Ola Engkvist

astrazeneca

55H指数
429论文数
1.5W被引数
收录论文 123
发表时间
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A Return to the Logic-First Spirit of Corey’s Retrosynthetic Analysis; Now Implemented in Modern Data-Driven CASP回归科里逆合成分析的逻辑优先精神；现已应用于现代数据驱动的CASP
errACS Central Science
IF10.4
err2026-04-29
err0
errOAAI
errMikhail Kabeshov; Giulia Bergonzini; Ola Engkvist
err分享
err收藏
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations机器学习静电势用于精确的溶剂化自由能计算
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-20
err0
errOAAI
errMathias Hilfiker; Leonardo Medrano Sandonas; Alexandre Tkatchenko; Ola Engkvist; Marco Klähn
err分享
err收藏
Automated DFT-Machine Learning Integration Enables Data-Efficient and Generalizable Feasibility Predictions in Metallaphotoredox sp2–sp3 Cross-Coupling Reactions自动化DFT-机器学习集成实现了在金属光氧化还原sp2–sp3交叉偶联反应中数据高效且具有普适性的可行性预测
errACS Catalysis
IF13.1
err2026-02-10
err0
PREAI
errMichele Assante; Sara Pahlen; Brenda Pijper; Lili Cao; Ole Specht; Nadja Simeth; Alexei Lapkin; Clive Green; Ola Engkvist; Giulia Bergonzini; Mikhail Kabeshov
err分享
err收藏
MolEncoder: Improved Masked Language Modeling for MoleculesMolEncoder：用于分子的改进掩码语言建模
errARTIFICIAL NEURAL NETWORKS AND MACHINE LEARNING. ICANN 2025 INTERNATIONAL WORKSHOPS AND SPECIAL SESSIONS, PT V
IF0
err2026-01-01
err0
PREAI
errKrueger, Fabian P.; Osterbacka, Nicklas; Kabeshov, Mikhail; Engkvist, Ola; Tetko, Igor
err分享
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MolEncoder: Towards Optimal Masked Language Modeling for MoleculesMolEncoder：面向分子的最优掩码语言建模
errDigital Discovery
IF5.6
err2025-10-29
err0
errOAAI
errFabian Per Krüger; Nicklas Österbacka; Mikhail Kabeshov; Ola Engkvist; Igor V. Tetko
err分享
err收藏
From concept to chemistry: integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning从概念到化学：将保护基策略和反应可行性整合到非天然氨基酸合成规划中
errChem. Sci.
IF0
err2025-09-10
err0
errOAAI
errGökçe Geylan; Mikhail Kabeshov; Samuel Genheden; Christos Kannas; Thierry Kogej; Leonardo De Maria; Florian David; Ola Engkvist
err分享
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Network Analysis of the Organic Chemistry in Patents, Literature, and Pharmaceutical Industry专利、文献和制药行业中有机化学的网络分析
errMolecular Informatics
IF3.1
err2025-07-18
err0
errOAAI
errEmma Svensson; Emma Granqvist; Tomas Bastys; Christos Kannas; Mikhail Kabeshov; Samuel Genheden; Ola Engkvist; Thierry Kogej
err分享
err收藏
E-GuARD: expert-guided augmentation for the robust detection of compounds interfering with biological assaysE-GuARD：专家引导增强方法，用于检测干扰生物分析的化合物
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2025-04-29
err0
errOAAI
errPalmacci, Vincenzo; Nahal, Yasmine; Welsch, Matthias; Engkvist, Ola; Kaski, Samuel
err分享
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Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models在药物发现中实现信息充分的决策：一项基于神经网络结构-活性模型的全面校准研究
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2025-03-05
err0
errOAAI
errFriesacher, Hannah Rosa; Engkvist, Ola; Mervin, Lewis; Moreau, Yves; Arany, Adam
err分享
err收藏
Human-in-the-loop active learning for goal-oriented molecule generation
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-12-09
err0
errOAAI
errNahal, Yasmine; Menke, Janosch; Martinelli, Julien; Heinonen, Markus; Kabeshov, Mikhail; Janet, Jon Paul; Nittinger, Eva; Engkvist, Ola; Kaski, Samuel
err分享
err收藏
A call for an industry-led initiative to critically assess machine learning for real-world drug discovery呼吁行业主导的倡议，批判性地评估机器学习在现实世界中的药物发现
errNATURE MACHINE INTELLIGENCE
IF23.9
err2024-10-04
err0
PREAI
errWognum, Cas; Ash, Jeremy R.; Aldeghi, Matteo; Rodriguez-Perez, Raquel; Fang, Cheng; Cheng, Alan C.; Price, Daniel J.; Clevert, Djork-Arne; Engkvist, Ola; Walters, W. Patrick
err分享
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Exhaustive local chemical space exploration using a transformer model使用变压器模型进行详尽的局部化学空间探索
errNATURE COMMUNICATIONS
IF15.7
err2024-08-25
err0
errOAAI
errTibo, Alessandro; He, Jiazhen; Janet, Jon Paul; Nittinger, Eva; Engkvist, Ola
err分享
err收藏
Metis: a python-based user interface to collect expert feedback for generative chemistry modelsMetis: 一个基于python的用户界面，用于收集生成化学模型的专家反馈
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-08-14
err1
errOAAI
errMenke, Janosch; Nahal, Yasmine; Bjerrum, Esben Jannik; Kabeshov, Mikhail; Kaski, Samuel; Engkvist, Ola
err分享
err收藏
Evaluation of reinforcement learning in transformer-based molecular design基于变压器的分子设计中强化学习的评价
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-08-08
err1
errOAAI
errHe, Jiazhen; Tibo, Alessandro; Janet, Jon Paul; Nittinger, Eva; Tyrchan, Christian; Czechtizky, Werngard; Engkvist, Ola
err分享
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A data science roadmap for open science organizations engaged in early-stage drug discovery面向从事早期药物发现的开放科学组织的数据科学路线图
errNATURE COMMUNICATIONS
IF15.7
err2024-07-05
err4
errOAAI
errEdfeldt, Kristina; Edwards, Aled M.; Engkvist, Ola; Guenther, Judith; Hartley, Matthew; Hulcoop, David G.; Leach, Andrew R.; Marsden, Brian D.; Menge, Amelie; Misquitta, Leonie; Mueller, Susanne; Owen, Dafydd R.; Schuett, Kristof T.; Skelton, Nicholas; Steffen, Andreas; Tropsha, Alexander; Vernet, Erik; Wang, Yanli; Wellnitz, James; Willson, Timothy M.; Clevert, Djork-Arne; Haibe-Kains, Benjamin; Schiavone, Lovisa Holmberg; Schapira, Matthieu
err分享
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QSARtuna: An Automated QSAR Modeling Platform for Molecular Property Prediction in Drug DesignQSARtuna: 用于药物设计中分子特性预测的自动QSAR建模平台
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-07-01
err4
errOAAI
errMervin, Lewis; Voronov, Alexey; Kabeshov, Mikhail; Engkvist, Ola
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AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-05-23
err6
errOAAI
errSaigiridharan, Lakshidaa; Hassen, Alan Kai; Lai, Helen; Torren-Peraire, Paula; Engkvist, Ola; Genheden, Samuel
err分享
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Generation of conformational ensembles of small molecules via surrogate model-assisted molecular dynamics通过替代模型辅助的分子动力学生成小分子的构象集合
errMACHINE LEARNING-SCIENCE AND TECHNOLOGY
IF4.6
err2024-04-15
err2
errOAAI
errDiez, Juan Viguera; Atance, Sara Romeo; Engkvist, Ola; Olsson, Simon
err分享
err收藏
Utilizing reinforcement learning for de novo drug design利用强化学习进行从头药物设计
errMACHINE LEARNING
IF2.9
err2024-04-08
err1
errOAAI
errGummesson Svensson, Hampus; Tyrchan, Christian; Engkvist, Ola; Haghir Chehreghani, Morteza
err分享
err收藏
The European Lead Factory: Results from a decade of collaborative, public-private, drug discovery programs
errDRUG DISCOVERY TODAY
IF7.5
err2024-03-01
err1
errOAAI
errvan Vlijmen, Herman; Pannifer, Andrew D.; Cochrane, Phil; Basting, Daniel; Li, Volkhart M.; Engkvist, Ola; Ortholand, Jean -Yves; Wagener, Markus; Duffy, James; Finsinger, Dirk; Davis, Jeremy; van Helden, Steven P.; de Vlieger, Jon S. B.
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研究方向

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合作学者
合作期刊
D
David S. Wishart
H 指数: 140 · 论文数: 830
J
Janet M. Thornton
H 指数: 135 · 论文数: 784
K
Klavs F. Jensen
H 指数: 126 · 论文数: 813
M
Molly M. Stevens
H 指数: 120 · 论文数: 1.2K
P
Pavel Hobza
H 指数: 115 · 论文数: 704
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