日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:

Improving route development using convergent retrosynthesis planning

利用收敛逆合成规划改进路线开发

Torren-Peraire, Paula; Verhoeven, Jonas; Herman, Dorota; Ceulemans, Hugo; Tetko, Igor V; Wegner, Jörg K

VitroBert: modeling DILI by pretraining BERT on in vitro data

VitroBert:通过在体外数据上预训练 BERT 来模拟药物性肝损伤

Masood, Muhammad Arslan; Nagaraja, Anamya Ajjolli; Belaid, Katia; Mesens, Natalie; Ceulemans, Hugo; Kaski, Samuel; Herman, Dorota; Heinonen, Markus

Cross modality learning of cell painting and transcriptomics data improves mechanism of action clustering and bioactivity modelling

细胞染色和转录组学数据的跨模态学习可改进作用机制聚类和生物活性建模

Ha, Son V; Jaensch, Steffen; Kańduła, Maciej M; Herman, Dorota; Czodrowski, Paul; Ceulemans, Hugo

Dataset for quantum-mechanical exploration of conformers and solvent effects in large drug-like molecules

用于探索大型类药分子构象异构体和溶剂效应的量子力学数据集

Medrano Sandonas, Leonardo; Van Rompaey, Dries; Fallani, Alessio; Hilfiker, Mathias; Hahn, David; Perez-Benito, Laura; Verhoeven, Jonas; Tresadern, Gary; Kurt Wegner, Joerg; Ceulemans, Hugo; Tkatchenko, Alexandre

MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information

MELLODDY:前所未有的跨制药公司联邦学习规模释放了QSAR的优势,且不泄露专有信息

Heyndrickx, Wouter; Mervin, Lewis; Morawietz, Tobias; Sturm, Noé; Friedrich, Lukas; Zalewski, Adam; Pentina, Anastasia; Humbeck, Lina; Oldenhof, Martijn; Niwayama, Ritsuya; Schmidtke, Peter; Fechner, Nikolas; Simm, Jaak; Arany, Adam; Drizard, Nicolas; Jabal, Rama; Afanasyeva, Arina; Loeb, Regis; Verma, Shlok; Harnqvist, Simon; Holmes, Matthew; Pejo, Balazs; Telenczuk, Maria; Holway, Nicholas; Dieckmann, Arne; Rieke, Nicola; Zumsande, Friederike; Clevert, Djork-Arné; Krug, Michael; Luscombe, Christopher; Green, Darren; Ertl, Peter; Antal, Peter; Marcus, David; Do Huu, Nicolas; Fuji, Hideyoshi; Pickett, Stephen; Acs, Gergely; Boniface, Eric; Beck, Bernd; Sun, Yax; Gohier, Arnaud; Rippmann, Friedrich; Engkvist, Ola; Göller, Andreas H; Moreau, Yves; Galtier, Mathieu N; Schuffenhauer, Ansgar; Ceulemans, Hugo

Leveraging Cell Painting Images to Expand the Applicability Domain and Actively Improve Deep Learning Quantitative Structure-Activity Relationship Models

利用细胞着色图像拓展适用范围并积极改进深度学习定量结构-活性关系模型

Herman, Dorota; Kańduła, Maciej M; Freitas, Lorena G A; van Dongen, Caressa; Le Van, Thanh; Mesens, Natalie; Jaensch, Steffen; Gustin, Emmanuel; Micholt, Liesbeth; Lardeau, Charles-Hugues; Varsakelis, Christos; Reumers, Joke; Zoffmann, Sannah; Will, Yvonne; Peeters, Pieter J; Ceulemans, Hugo

Chemistry-Based Modeling on Phenotype-Based Drug-Induced Liver Injury Annotation: From Public to Proprietary Data

基于化学的药物性肝损伤表型注释建模:从公共数据到专有数据

Moein, Mohammad; Heinonen, Markus; Mesens, Natalie; Chamanza, Ronnie; Amuzie, Chidozie; Will, Yvonne; Ceulemans, Hugo; Kaski, Samuel; Herman, Dorota

Image-based profiling for drug discovery: due for a machine-learning upgrade?

基于图像的药物发现分析:是时候进行机器学习升级了吗?

Chandrasekaran, Srinivas Niranj; Ceulemans, Hugo; Boyd, Justin D; Carpenter, Anne E

Industry-scale application and evaluation of deep learning for drug target prediction

深度学习在药物靶点预测中的工业规模应用与评估

Sturm, Noé; Mayr, Andreas; Le Van, Thanh; Chupakhin, Vladimir; Ceulemans, Hugo; Wegner, Joerg; Golib-Dzib, Jose-Felipe; Jeliazkova, Nina; Vandriessche, Yves; Böhm, Stanislav; Cima, Vojtech; Martinovic, Jan; Greene, Nigel; Vander Aa, Tom; Ashby, Thomas J; Hochreiter, Sepp; Engkvist, Ola; Klambauer, Günter; Chen, Hongming

High-Parameter Mass Cytometry Evaluation of Relapsed/Refractory Multiple Myeloma Patients Treated with Daratumumab Demonstrates Immune Modulation as a Novel Mechanism of Action

对接受达雷妥尤单抗治疗的复发/难治性多发性骨髓瘤患者进行高参数质谱流式细胞术评估,揭示免疫调节是一种新的作用机制

Adams, Homer C 3rd; Stevenaert, Frederik; Krejcik, Jakub; Van der Borght, Koen; Smets, Tina; Bald, Jaime; Abraham, Yann; Ceulemans, Hugo; Chiu, Christopher; Vanhoof, Greet; Usmani, Saad Z; Plesner, Torben; Lonial, Sagar; Nijhof, Inger; Lokhorst, Henk M; Mutis, Tuna; van de Donk, Niels W C J; Sasser, Amy Kate; Casneuf, Tineke