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X Wang, J He, L Hosseini-Gerami, M Thomas, S Thompson, J Ford, S Ortalli, Z Chen, G Destro, A Bender, F Aigbirhio, V Gouverneur
– The Journal of Organic Chemistry
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Identification of nanomolar adenosine A<sub>2A</sub> receptor ligands using reinforcement learning and structure-based drug design
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Machine Learning for Toxicity Prediction Using Chemical Structures: Pillars for Success in the Real World.
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– Chemical research in toxicology
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Fragment Screening Reveals Novel Scaffolds against Sirtuin-2-Related Protein 1 from <i>Trypanosoma brucei</i>
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– ACS omega
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Author Correction: Cell Painting: a decade of discovery and innovation in cellular imaging
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
– Nature methods
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Cell Painting: a decade of discovery and innovation in cellular imaging.
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An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications.
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– J Chem Inf Model
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Prediction of Inhibitory Activity Against the MATE1 Transporter via Combined Fingerprint- and Physics-Based Machine Learning Models
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– J Chem Inf Model
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Improved Detection of Drug-Induced Liver Injury by Integrating Predicted in vivo and in vitro Data
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– Chemical Research in Toxicology
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Step Forward Cross Validation for Bioactivity Prediction: Out of Distribution Validation in Drug Discovery
US Saha, M Vendruscolo, AE Carpenter, S Singh, A Bender, S Seal
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Calibrated prediction of scarce adverse drug reaction labels with conditional neural processes
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Improved Detection of Drug-Induced Liver Injury by Integrating Predicted<i>in vivo</i>and<i>in vitro</i>Data
S Seal, DP Williams, L Hosseini-Gerami, M Mahale, AE Carpenter, O Spjuth, A Bender
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A Decade in a Systematic Review: The Evolution and Impact of Cell Painting.
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
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A Decade in a Systematic Review: The Evolution and Impact of Cell Painting.
S Seal, M-A Trapotsi, O Spjuth, S Singh, J Carreras-Puigvert, N Greene, A Bender, AE Carpenter
– ArXiv
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PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules
S Seal, M-A Trapotsi, V Subramanian, O Spjuth, N Greene, A Bender
(2024)
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Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA Drug-Induced Cardiotoxicity Rank
S Seal, O Spjuth, L Hosseini-Gerami, M García-Ortegón, S Singh, A Bender, AE Carpenter
– Journal of chemical information and modeling
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From pixels to phenotypes: Integrating image-based profiling with cell health data as BioMorph features improves interpretability.
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– Molecular biology of the cell
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Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations.
B Baillif, J Cole, I Giangreco, P McCabe, A Bender
– Journal of cheminformatics
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On the difficulty of validating molecular generative models realistically: a case study on public and proprietary data.
K Handa, MC Thomas, M Kageyama, T Iijima, A Bender
– Journal of Cheminformatics
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Insights into Drug Cardiotoxicity from Biological and Chemical Data: The First Public Classifiers for FDA DICTrank.
S Seal, O Spjuth, L Hosseini-Gerami, M García-Ortegón, S Singh, A Bender, AE Carpenter
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