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Pharmaceutical Perspectives of Nonlinear QSAR Strategies
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Toward in silico structure-based ADMET prediction in drug discovery
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Disruptions in bioactivity driven by dose: a challenge for drug discovery
inferred← citeshttps://doi.org/10.1016/j.ejmcr.2026.100338openalex-snapshot
Recent advances in computational modelling, artificial intelligence, and in silico strategies for predicting adverse effects in skincare safety: A critical review
inferred← citeshttps://doi.org/10.1016/s1734-1140(12)70873-3openalex-snapshot
Prediction of enzyme activity with neural network models based on electronic and geometrical features of substrates
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00159openalex-snapshot
Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets
inferred← citeshttps://doi.org/10.1021/ci200186mopenalex-snapshot
A Binary Ant Colony Optimization Classifier for Molecular Activities
inferred← citeshttps://doi.org/10.1021/ci200615hopenalex-snapshot
Comparison of Random Forest and Pipeline Pilot Naïve Bayes in Prospective QSAR Predictions
inferred← citeshttps://doi.org/10.1021/ci500666mopenalex-snapshot
eCounterscreening: Using QSAR Predictions to Prioritize Testing for Off-Target Activities and Setting the Balance between Benefit and Risk
inferred← citeshttps://doi.org/10.1021/cr100222qopenalex-snapshot
Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for Predictive Toxicology
inferred← citeshttps://doi.org/10.1038/srep36595openalex-snapshot
Predicting Subtype Selectivity for Adenosine Receptor Ligands with Three-Dimensional Biologically Relevant Spectrum (BRS-3D)
inferred← citeshttps://doi.org/10.1039/9781788018982-00533openalex-snapshot
Discovery Toxicology in Lead Optimization
inferred← citeshttps://doi.org/10.1039/c1md00044fopenalex-snapshot
Computational ligand-based rational design: role of conformational sampling and force fields in model development
inferred← citeshttps://doi.org/10.1080/17425255.2024.2330666openalex-snapshot
Predictive Modelling in pharmacokinetics: from in-silico simulations to personalized medicine
inferred← citeshttps://doi.org/10.1109/sai.2016.7555985openalex-snapshot
Recent advances for handling imbalancement and uncertainty in labelling in medicinal chemistry data analysis
inferred← citeshttps://doi.org/10.1142/s2737416525500711openalex-snapshot
Structural Modification of Aceclofenac to Design Enhanced COX-2 Inhibitors: A Medicinal and Toxicological Study
inferred← citeshttps://doi.org/10.11606/d.100.2018.tde-07062018-120939openalex-snapshot
Técnicas de transferência de aprendizagem aplicadas a modelos QSAR para regressão
inferred← citeshttps://doi.org/10.1371/journal.pone.0073587openalex-snapshot
In Silico Mechanistic Profiling to Probe Small Molecule Binding to Sulfotransferases
inferred← citeshttps://doi.org/10.20944/preprints202404.1013.v1openalex-snapshot
Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges
inferred← citeshttps://doi.org/10.20944/preprints202404.1013.v2openalex-snapshot
Computational Pharmaceutics: A Comprehensive Review of Past Achievements, Present Applications, and Future Challenges
inferred← citeshttps://doi.org/10.2174/138920011795495259openalex-snapshot
Advances in Human Cytochrome P450 and Personalized Medicine
inferred← citeshttps://doi.org/10.2174/1389557518666180727164417openalex-snapshot
Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?
inferred← citeshttps://doi.org/10.3389/fchem.2020.00726openalex-snapshot
Computational Approaches in Preclinical Studies on Drug Discovery and Development
inferred← citeshttps://doi.org/10.3866/pku.whxb201404161openalex-snapshot
Structure-Property Relationship for the Pharmacological and Toxicological Activity of Heterocyclic Compounds
inferred← citeshttps://doi.org/10.5451/unibas-005676976openalex-snapshot
"In silico" prediction of drug transport across physiological barriers
inferred← citeshttps://doi.org/10.5599/admet.532openalex-snapshot
Block relevance (BR) analysis and polarity descriptors in property-based drug design
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