about
Proteochemometric modelling coupled to in silico target prediction: an integrated approach for the simultaneous prediction of polypharmacology and binding affinity/potency of small moleculesPrediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.Chemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small moleculesBioalerts: a python library for the derivation of structural alerts from bioactivity and toxicity data setsProteochemometric modeling in a Bayesian framework.Comparing the Influence of Simulated Experimental Errors on 12 Machine Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data Sets.How Consistent are Publicly Reported Cytotoxicity Data? Large-Scale Statistical Analysis of the Concordance of Public Independent Cytotoxicity Measurements.Improved Chemical Structure-Activity Modeling Through Data Augmentation.Identification of binding sites and favorable ligand binding moieties by virtual screening and self-organizing map analysis.The Impact of Environmental and Endogenous Damage on Somatic Mutation Load in Human Skin FibroblastsImproved large-scale prediction of growth inhibition patterns using the NCI60 cancer cell line panel.Current Trends in Drug Sensitivity Prediction.A molecular portrait of microsatellite instability across multiple cancersIntersection of diverse neuronal genomes and neuropsychiatric disease: The Brain Somatic Mosaicism Network.Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets.Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR.Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information.Modelling ligand selectivity of serine proteases using integrative proteochemometric approaches improves model performance and allows the multi-target dependent interpretation of features.Experimental validation of in silico target predictions on synergistic protein targets.Prediction of PARP Inhibition with Proteochemometric Modelling and Conformal Prediction.Comprehensive Characterization of Cancer Driver Genes and Mutations.Perspective on Oncogenic Processes at the End of the Beginning of Cancer Genomics.Conformal Regression for Quantitative Structure–Activity Relationship Modeling—Quantifying Prediction UncertaintyApplications of proteochemometrics - from species extrapolation to cell line sensitivity modellingDeep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural NetworksGenomic footprints of activated telomere maintenance mechanisms in cancerComprehensive analysis of chromothripsis in 2,658 human cancers using whole-genome sequencingImproving the prediction of organism-level toxicity through integration of chemical, protein target and cytotoxicity qHTS dataDiscovering Highly Potent Molecules from an Initial Set of Inactives Using Iterative ScreeningGenomics of MPNST (GeM) Consortium: Rationale and Study Design for Multi-Omic Characterization of NF1-Associated and Sporadic MPNSTsA decision-theoretic approach to the evaluation of machine learning algorithms in computational drug discoveryLinked-read analysis identifies mutations in single-cell DNA-sequencing dataKekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound imagesReliable Prediction Errors for Deep Neural Networks Using Test-Time DropoutElucidating Compound Mechanism of Action and Predicting Cytotoxicity Using Machine Learning Approaches, Taking Prediction Confidence into AccountDetecting the mutational signature of homologous recombination deficiency in clinical samplesPublisher Correction: Comprehensive analysis of chromothripsis in 2,658 human cancers using whole-genome sequencing
P50
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P50
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onderzoeker
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հետազոտող
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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Isidro Cortés-Ciriano
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