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E

Eva Nittinger

AstraZeneca

17H指数
73论文数
1.5K被引数
收录论文 29
发表时间
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PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructuresPROTAC-Splitter：一个用于自动化识别PROTAC子结构的机器学习框架
errJournal of Cheminformatics
IF5.7
err2026-02-20
err0
errOAAI
errStefano Ribes; Ranxuan Zhang; Télio Cropsal; Anders Källberg; Christian Tyrchan; Eva Nittinger; Rocío Mercado
err分享
err收藏
Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries更正：通过轮盘赌选择增强汤普森采样，用于筛选超大型组合库
errJournal of Cheminformatics
IF5.7
err2025-10-24
err0
errOAAI
errHongtao Zhao; Eva Nittinger; Melissa A. Yu; Symon Gathiaka; W. Patrick Walters; Christian Tyrchan
err分享
err收藏
Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries基于轮盘赌选择增强的汤普森采样方法用于筛选超大型组合库
errJournal of Cheminformatics
IF5.7
err2025-10-14
err0
errOAAI
errHongtao Zhao; Eva Nittinger; Melissa A. Yu; Symon Gathiaka; W. Patrick Walters; Christian Tyrchan
err分享
err收藏
AI-Augmented R-Group Exploration in Medicinal Chemistry
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-02-17
err0
errOAAI
errZhao, Hongtao; Kwapien, Karolina; Nittinger, Eva; Tyrchan, Christian; Nilsson, Magnus; Berglund, Susanne; Czechtizky, Werngard
err分享
err收藏
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-02-14
err0
PREAI
errKramer, Christian; Chodera, John; Damm-Ganamet, Kelly L.; Gilson, Michael K.; Guenther, Judith; Lessel, Uta; Lewis, Richard A.; Mobley, David; Nittinger, Eva; Pecina, Adam; Schapira, Matthieu; Walters, W. Patrick
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
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Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-11-01
err0
PREAI
errOlanders, Gustav; Testa, Giulia; Tibo, Alessandro; Nittinger, Eva; Tyrchan, Christian
err分享
err收藏
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
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
err收藏
Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-08-30
err6
errOAAI
errZhang, Yumeng; Menke, Janosch; He, Jiazhen; Nittinger, Eva; Tyrchan, Christian; Koch, Oliver; Zhao, Hongtao
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Improving reproducibility and reusability in the Journal of Cheminformatics
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-06-30
err5
errOAAI
errHoyt, Charles Tapley; Zdrazil, Barbara; Guha, Rajarshi; Jeliazkova, Nina; Martinez-Mayorga, Karina; Nittinger, Eva
err分享
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Biomedical data analyses facilitated by open cheminformatics workflows
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-04-17
err3
errOAAI
errNittinger, Eva; Clark, Alex; Gaulton, Anna; Zdrazil, Barbara
err分享
err收藏
Implications of Additivity and Nonadditivity for Machine Learning and Deep Learning Models in Drug Design
errACS OMEGA
IF4.3
err2022-07-19
err11
errOAAI
errKwapien, Karolina; Nittinger, Eva; He, Jiazhen; Margreitter, Christian; Voronov, Alexey; Tyrchan, Christian
err分享
err收藏
Transformer-based molecular optimization beyond matched molecular pairs
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2022-03-28
err34
errOAAI
errHe, Jiazhen; Nittinger, Eva; Tyrchan, Christian; Czechtizky, Werngard; Patronov, Atanas; Bjerrum, Esben Jannik; Engkvist, Ola
err分享
err收藏
DockStream: a docking wrapper to enhance de novo molecular designDockStream: 一种用于增强从头分子设计的对接包装器
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2021-11-17
err35
errOAAI
errGuo, Jeff; Janet, Jon Paul; Bauer, Matthias R.; Nittinger, Eva; Giblin, Kathryn A.; Papadopoulos, Kostas; Voronov, Alexey; Patronov, Atanas; Engkvist, Ola; Margreitter, Christian
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Nonadditivity in public and inhouse data: implications for drug design
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2021-07-02
err12
errOAAI
errGogishvili, D.; Nittinger, E.; Margreitter, C.; Tyrchan, C.
err分享
err收藏
Siamese Recurrent Neural Network with a Self-Attention Mechanism for Bioactivity Prediction
errACS OMEGA
IF4.3
err2021-04-15
err22
errOAAI
errFernandez-Llaneza, Daniel; Ulander, Silas; Gogishvili, Dea; Nittinger, Eva; Zhao, Hongtao; Tyrchan, Christian
err分享
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Molecular optimization by capturing chemist's intuition using deep neural networks
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2021-03-20
err55
errOAAI
errHe, Jiazhen; You, Huifang; Sandstrom, Emil; Nittinger, Eva; Bjerrum, Esben Jannik; Tyrchan, Christian; Czechtizky, Werngard; Engkvist, Ola
err分享
err收藏
ProteinsPlus: interactive analysis of protein-ligand binding interfaces
errNUCLEIC ACIDS RESEARCH
IF13.1
err2020-04-16
err56
errOAAI
errSchoening-Stierand, Katrin; Diedrich, Konrad; Faehrrolfes, Rainer; Flachsenberg, Florian; Meyder, Agnes; Nittinger, Eva; Steinegger, Ruben; Rarey, Matthias
err分享
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Water molecules in protein-ligand interfaces. Evaluation of software tools and SAR comparison
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2019-02-12
err26
PREAI
errNittinger, Eva; Gibbons, Paul; Eigenbrot, Charles; Davies, Doug R.; Maurer, Brigitte; Yu, Christine L.; Kiefer, James R.; Kuglstatter, Andreas; Murray, Jeremy; Ortwine, Daniel F.; Tang, Yong; Tsui, Vickie
err分享
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研究方向

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合作学者
合作期刊
M
Michael K. Gilson
H 指数: 83 · 论文数: 411
J
John D. Chodera
H 指数: 68 · 论文数: 340
T
Thomas D. Otto
H 指数: 68 · 论文数: 290
D
David L. Mobley
H 指数: 64 · 论文数: 499
C
Charles Eigenbrot
H 指数: 61 · 论文数: 242
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