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Andreas Bender

Khalifa University of Science and Technology

70H-index
540Paper Count
1.8WCitation Count
Published Papers 193
Publication Date
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Artificial intelligence in drug discovery — what it is, where we stand and the path forward
errNature Reviews Drug Discovery
IF101.8
err2026-08-07
err0
PREAI
errAndreas Bender; Morgan C. Thomas; Jack W. Scannell; David A. Shaywitz; Gian Marco Ghiandoni; Joe G. Greener; Lavinia-Lorena Pruteanu; Rachel DeVay Jacobson; Koichi Handa; Mariko Hirano; Srijit Seal; Manas Mahale; Marco F. Schmidt; Tim Ahfeldt; Francesca Grisoni; Isidro Cortes-Ciriano
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errSave
Exploring the binding dynamics of triazolyl-thio-oxazines for MDM2-p53 disruption: Design, synthesis, and p53 upregulation
errInternational Journal of Biological Macromolecules
IF8.5
err2026-03-16
err0
PREAI
errBhanuprakash C. Narasimhachar; Omantheswara Nagaraja; Kwang Seok Ahn; Min Hee Yang; Keshav Kumar Harish; Mahendra Madegowda; Andreas Bender; Basappa Basappa; Paduvalahippe Gowdegowda Chandrashekara
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errSave
Counting cells can accurately predict small-molecule bioactivity benchmarks
errNature Communications
IF15.7
err2026-02-06
err0
errOAAI
errSrijit Seal; William Dee; Adit Shah; Natacha Cerisier; Andrew Zhang; Esteban Miglietta; Katherine Titterton; Ángel Alexander Cabrera; Daniil Boiko; Alex Beatson; Gregory Slabaugh; Olivier Taboureau; Jordi Carreras Puigvert; Shantanu Singh; Ola Spjuth; Andreas Bender; Anne E. Carpenter
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errSave
Transfer learning enables discovery of sub-micromolar antibacterials for ESKAPE pathogens from ultra-large chemical spaces
errChem. Sci.
IF7.4
err2025-10-15
err0
errOAAI
errMiguel García-Ortegón †; Srijit Seal †; Emily Geddes; Jenny L. Littler; Collette S. Guy; Jonathan Whiteside; Carl Rasmussen; Andreas Bender; Sergio Bacallado
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errSave
PKSmart: an open-source computational model to predict intravenous pharmacokinetics of small molecules
errJournal of Cheminformatics
IF5.7
err2025-09-28
err0
errOAAI
errSrijit Seal; Maria-Anna Trapotsi; Manas Mahale; Vigneshwari Subramanian; Nigel Greene; Ola Spjuth; Andreas Bender
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errSave
Computational approaches to DMPK: A realistic assessment of current methods and their practical impact. Part I: Physicochemical and in vitro properties
errDrug Discovery Today
IF7.5
err2025-06-30
err0
PREAI
errKoichi Handa; Mariko Hirano; Michiharu Kageyama; Andreas Bender
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errSave
Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World
errCHEMICAL RESEARCH IN TOXICOLOGY
IF3.8
err2025-05-02
err0
errOAAI
errSeal, Srijit; Mahale, Manas; Garcia-Ortegon, Miguel; Joshi, Chaitanya K.; Hosseini-Gerami, Layla; Beatson, Alex; Greenig, Matthew; Shekhar, Mrinal; Patra, Arijit; Weis, Caroline; Mehrjou, Arash; Badre, Adrien; Paisley, Brianna; Lowe, Rhiannon; Singh, Shantanu; Shah, Falgun; Johannesson, Bjarki; Williams, Dominic; Rouquie, David; Clevert, Djork-Arne; Schwab, Patrick; Richmond, Nicola; Nicolaou, Christos A.; Gonzalez, Raymond J.; Naven, Russell; Schramm, Carolin; Vidler, Lewis R.; Mansouri, Kamel; Walters, W. Patrick; Wilk, Deidre Dalmas; Spjuth, Ola; Carpenter, Anne E.; Bender, Andreas
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errSave
SimMS: a GPU-accelerated cosine similarity implementation for tandem mass spectrometry
errBIOINFORMATICS
IF5.4
err2025-02-20
err0
errOAAI
errOnoprishvili, Tornike; Yuan, Jui-Hung; Petrov, Kamen; Ingalalli, Vijay; Khederlarian, Lila; Leuchtenmuller, Niklas; Chandra, Sona; Duarte, Aurelien; Bender, Andreas; Gloaguen, Yoann
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errSave
Fragment Screening Reveals Novel Scaffolds against Sirtuin-2-Related Protein 1 from Trypanosoma brucei
errACS OMEGA
IF4.3
err2024-12-27
err0
errOAAI
errGomes, Renan A.; Poleto, Marcelo D.; Verli, Hugo; Almeida, Vitor M.; Marana, Sandro R.; Bender, Andreas; Godoi, Bruna F.; Rodrigues, Vinicius T. L.; Emery, Flavio de S.; Trossini, Gustavo H. G.
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errSave
Cell Painting: a decade of discovery and innovation in cellular imaging (Dec, 10.1038/s41592-024-02528-8, 2024)
errNATURE METHODS
IF32.1
err2024-12-12
err0
PREAI
errSeal, Srijit; Trapotsi, Maria-Anna; Spjuth, Ola; Singh, Shantanu; Carreras-Puigvert, Jordi; Greene, Nigel; Bender, Andreas; Carpenter, Anne E.
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errSave
Cell Painting: a decade of discovery and innovation in cellular imaging
errNATURE METHODS
IF32.1
err2024-12-05
err1
PREAI
errSeal, Srijit; Trapotsi, Maria-Anna; Spjuth, Ola; Singh, Shantanu; Carreras-Puigvert, Jordi; Greene, Nigel; Bender, Andreas; Carpenter, Anne E.
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errSave
Understanding tumour growth variability in breast cancer xenograft models identifies PARP inhibition resistance biomarkers
errNPJ PRECISION ONCOLOGY
IF8
err2024-11-18
err0
errOAAI
errVoulgarelis, D.; Forment, J. V.; Ropero, A. Herencia; Polychronopoulos, D.; Cohen-Setton, J.; Bender, A.; Serra, V.; O'Connor, M. J.; Yates, J. W. T.; Bulusu, K. C.
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errSave
Graph neural processes for molecules: an evaluation on docking scores and strategies to improve generalization
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-10-23
err0
errOAAI
errGarcia-Ortegon, Miguel; Seal, Srijit; Rasmussen, Carl; Bender, Andreas; Bacallado, Sergio
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errSave
An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-10-15
err0
errOAAI
errPetrov, Kamen P.; Bender, Andreas
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errSave
Prediction of Inhibitory Activity against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-09-10
err0
errOAAI
errHanda, Koichi; Sasaki, Shunta; Asano, Satoshi; Kageyama, Michiharu; Iijima, Takeshi; Bender, Andreas
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errSave
Improved Detection of Drug-Induced Liver Injury by Integrating Predicted In Vivo and In Vitro Data
errCHEMICAL RESEARCH IN TOXICOLOGY
IF3.8
err2024-07-09
err8
errOAAI
errSeal, Srijit; Williams, Dominic; Hosseini-Gerami, Layla; Mahale, Manas; Carpenter, Anne E.; Spjuth, Ola; Bender, Andreas
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errSave
MolScore: a scoring, evaluation and benchmarking framework for generative models in de novo drug design
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2024-05-30
err3
errOAAI
errThomas, Morgan; O'Boyle, Noel M.; Bender, Andreas; De Graaf, Chris
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errSave
From pixels to phenotypes: Integrating image-based profiling with cell health data as BioMorph features improves interpretability
errMOLECULAR BIOLOGY OF THE CELL
IF2.7
err2024-03-01
err5
errOAAI
errSeal, Srijit; Carreras-Puigvert, Jordi; Singh, Shantanu; Carpenter, Anne E.; Spjuth, Ola; Bender, Andreas
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errSave
Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-01
err8
errOAAI
errSeal, Srijit; Spjuth, Ola; Hosseini-Gerami, Layla; Garcia-Ortegon, Miguel; Singh, Shantanu; Bender, Andreas; Carpenter, Anne E.
errShare
errSave
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations
errJOURNAL OF CHEMINFORMATICS
IF5.7
err2023-12-21
err0
errOAAI
errBaillif, Benoit; Cole, Jason; Giangreco, Ilenia; Mccabe, Patrick; Bender, Andreas
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errSave

Research Directions

No research directions
Co-authors
Cooperation Journals
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Séverine Vermeire
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M
Markus F. Neurath
H-index: 142 · Papers: 1.5K
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Gautam Sethi
H-index: 136 · Papers: 831
D
David Collier
H-index: 129 · Papers: 931
H
H. Phillip Koeffler
H-index: 122 · Papers: 1.1K
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