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Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Protein–Ligand Predictions
American Chemical Society | 2020| -
A Comparison of Scaling Methods to Obtain Calibrated Probabilities of Activity for Ligand-Target Predictions
Free accessChemRxiv | 2020| -
Data-driven approaches for identifying hyperparameters in multi-step retrosynthesis
Free accessBASE | 2023| -
Target prediction utilising negative bioactivity data covering large chemical space
Free accessSpringer Verlag | 2015| -
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions
American Chemical Society | 2021| -
Multitask Bioactivity Predictions Using Structural Chemical and Cell Morphology Information
Free accessChemRxiv | 2020| -
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty
Free accessSpringer Verlag | 2021| -
Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection
American Chemical Society | 2016| -
Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis
American Chemical Society | 2017| -
Computer-aided design of multi-target ligands at A1R, A2AR and PDE10A, key proteins in neurodegenerative diseases
Free accessSpringer Verlag | 2017| -
Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening Collection
British Library Online Contents | 2016| -
Cell Morphological Profiling Enables High-Throughput Screening for PROteolysis TArgeting Chimera (PROTAC) Phenotypic Signature
Free accessAmerican Chemical Society | 2022| -
MOLPRINT 2D-based identification and synthesis of novel chromene based small molecules that target PLA2: validation through chemo- and bioinformatics approaches
National licenceRoyal Society of Chemistry | 2015| -
Novel Adamantanyl-Based Thiadiazolyl Pyrazoles Targeting EGFR in Triple-Negative Breast Cancer
Free accessAmerican Chemical Society | 2016|
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