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Pharmacology & Drug Discovery

Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data

532 datasets

Theranostic Study of PSMA-Targeted Radioligands Modified with Enhancer SNAC

Three novel PSMA-targeted radioligands (PSA3-1, PDA3-1, PDB3-1) were synthesized and evaluated for prostate cancer theranostics. PDB3-1 demonstrated high binding affinity (IC50 = 19.1 nM) and, in PC-3 PIP tumor-bearing mice, showed high tumor uptake with rapid renal clearance. Tao Zhang published this preclinical data on figshare in May 2026.

TabularCSVProstate CancerTheranosticsPsma TargetingRadioligandsPreclinical Study+1

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Pharmacology & Drug Discovery

Toxicity Predictions for Androgen and Estrogen Receptor Chemicals via SMILES

A descriptor-free deep learning model predicts chemical toxicity for androgen and estrogen receptors directly from SMILES strings. The models were trained on 1,664 and 1,529 chemicals with experimental binary labels for AR and ER, respectively, achieving accuracy scores of 0.75 and 0.81. Francesca Cutropia published this work on figshare in 2026, introducing an explainable AI approach for substructure-level interpretability.

TabularZIPPredictive ToxicologyChemical Risk AssessmentDeep LearningSmiles StringsSynthetic+1

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Pharmacology & Drug Discovery

Theranostic Study of PSMA-Targeted Radioligands Modified with Enhancer SNAC

Tao Zhang's dataset on figshare contains results from a preclinical study evaluating novel PSMA-targeted radioligands for prostate cancer theranostics. The data likely includes radiochemical purity (>98%), binding affinity (IC50 = 19.1 nM), and in vivo biodistribution results from PC-3 PIP tumor-bearing mice. The dataset was last updated on 2026-05-28.

TabularZIPProstate CancerPreclinical StudyRadioligand AffinityTheranostic AgentsPsma Targeted Radiotheranostics+1

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Pharmacology & Drug Discovery

S129 α-Synuclein Mutant Effects on Structure, Aggregation, and Neurotoxicity

Experimental data on two artificial single point mutations (S129A and S129W) of the α-synuclein protein, compared to the wild-type. The dataset includes results from Circular Dichroism and Raman spectroscopy for secondary structure, Thioflavin T assays and atomic force microscopy for aggregation kinetics, and cytotoxicity tests on SH-SY5Y neuronal cell lines. It was authored by Esha Pandit and last updated on 2026-06-03.

TabularAlpha SynucleinCytotoxicityHealthcareParkinsons DiseaseBiochemistrySyntheticProtein Mutations+1

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Pharmacology & Drug Discovery

Pallidohirschioporus biformis Fungal Metabolites and Bioactivity Assay Results

Eight secondary metabolites isolated from the fungus Pallidohirschioporus biformis, including one new natural product. The isolates and three solvent extracts were evaluated in seven in vitro bioactivity assays, such as hyaluronidase and cholinesterase inhibition. The dataset was authored by Suratno Suratno and last updated on June 3, 2026.

TextBioactivity AssaysNatural productsPharmacologyFungal Metabolites+1

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Pharmacology & Drug Discovery

Wuling Powder: Computational Pharmacology Analysis for Renal Ischemia-Reperfusion Injury

A 2.2 MB supplementary document published on figshare by Qian-Qian Wang on June 4, 2026, under a CC-BY-4.0 license. It details a computational systems pharmacology study combined with experimental validation to elucidate the mechanism of Wuling Powder in treating renal ischemia-reperfusion injury by regulating macrophage polarization.

TextRenal InjuryHealthcareDrug TargetsMacrophage PolarizationSystems BiologyComputational Pharmacology+1

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Pharmacology & Drug Discovery

Earthworm Extract Study: Preclinical Data on Colitis Treatment via PI3K/AKT Pathway

Supplementary data from a preclinical study investigating earthworm extract as a treatment for ulcerative colitis. The dataset includes results from murine models and Caco-2 cell line experiments, analyzing cytokine levels, intestinal permeability, and protein expression. The work was authored by Shaoru Zhang and last updated on 2026-05-29.

TextTraditional Chinese MedicinePreclinical ResearchInflammatory Bowel DiseaseHealthcarePharmacology+1

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Pharmacology & Drug Discovery

Supplementary file 1_Early toxicity prediction using longitudinal cone-beam CT delta-radio

Forty-three patients with HPV-positive oropharyngeal cancer underwent daily cone-beam CT imaging during radiotherapy. The dataset includes 43 radiomic features extracted from the supraglottic region, processed into weekly averages and ratio-to-baseline delta values to predict 6-12 month post-treatment dysphagia. Authored by Levent Sensoy and shared under a CC-BY-4.0 license, this 11.7 MB file was last updated in May 2026.

TabularTime SeriesMedical ImagingDelta RadiomicsLongitudinal DataBenchmarkHealthcareToxicity Prediction+1

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Pharmacology & Drug Discovery

In Vitro Bioassay Evidence for Chemical Mixtures from Environment to Humans

Complex organic chemical mixtures extracted from environmental samples, food items, and human blood were tested in 22 in vitro bioassays targeting neurodevelopmental and reproductive health pathways. The dataset, authored by Beate Escher and last updated in June 2026, contains results from assays including neurite outgrowth inhibition and androgen receptor antagonism. Experimental mixture effects of 24 quantified chemicals were compared to concentration addition models.

TabularExcelReproductive HealthIn Vitro BioassayHealthcareNeurodevelopmental HealthEnvironmental ToxicologyChemical Mixtures+1

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Pharmacology & Drug Discovery

CD99 Ligand Interaction Effects on NK Cell Receptor Modulation

A study investigating the immunoregulatory role of CD99 in natural killer cells. Myint Myat Thu authored this research, which analyzes flow cytometry data from peripheral blood mononuclear cells and purified NK cells stimulated with interleukin-2. The dataset was last updated on June 4, 2026.

TabularCell ReceptorsCd99 ProteinFlow CytometryNatural Killer CellsImmunology+1

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Pharmacology & Drug Discovery

DcuSEnvZ: High-Throughput Screening Data for 1,173 Bacterial Sensor Kinase Mutants

1,173 mutations in chimeric DcuS/EnvZ sensor histidine kinases were screened for signaling outputs in response to fumarate and aspartate. The 883.4 MB dataset includes input and output files for Python and R analysis scripts from the PlesaLab GitHub repository. Lucas Lippert deposited the data on figshare under a CC-BY-4.0 license, with raw sequencing files available in the NIH SRA.

TabularCSVTSVMutagenesis ScreeningHistidine KinasesSynthetic BiologyBacterial BiosensorsSynthetic+1

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Pharmacology & Drug Discovery

24 Ionone Derivatives for Dual-Target Aphid Repellent Discovery

24 novel ionone derivatives were designed and synthesized targeting Acyrthosiphon pisum OBP3 and OBP7. The dataset, created by Zi Zhu and shared under CC-BY-NC-4.0, includes binding affinity measurements ranging from 3.64–28.68 μM and aphid repellency rates from 28.85–62.22%.

TabularExcelMolecular DynamicsAphid RepellentDrug DiscoveryInsect BehaviorOdorant Binding Proteins+1

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Pharmacology & Drug Discovery

24 Ionone Derivatives for Dual-Target Aphid Repellent Discovery

TabularExcelMolecular DynamicsAphid RepellentDrug DiscoveryInsect BehaviorOdorant Binding Proteins+1

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Pharmacology & Drug Discovery

Preclinical Data on Humanized CD19 CAR-T Cells for B Cell Malignancies

A 1.5 MB PDF authored by Clara de Oliveira Andrade details the development and evaluation of two novel humanized anti-CD19 CAR-T cell constructs. The document, last updated in May 2026, reports results from in vitro cytotoxicity assays and in vivo xenograft models of B-cell acute lymphoblastic leukemia. It compares the performance of humanized variants H1 and H2 against the murine-derived FMC63 benchmark.

TextB Cell MalignanciesHumanized AntibodiesPreclinical DataBenchmarkHealthcareCancer ImmunotherapyCar T TherapySynthetic+1

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Pharmacology & Drug Discovery

Life Cycle Thinking in Early Drug Discovery: Reducing Environmental Impact and Animal Test

A dataset of 1150 compounds used to develop and validate machine learning models for predicting acute oral toxicity across six drug scaffolds. The models, including QSAR, q-RASAR, and deep learning methods, were applied to virtually screen over 23,000 untested molecules. The work was authored by Jianing Xu and last updated on June 2, 2026.

TabularZIPMachine LearningQsarGreen ChemistryAcute ToxicityDrug DiscoveryLarge Scale+1

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Pharmacology & Drug Discovery

Life Cycle Thinking in Drug Discovery: Acute Oral Toxicity Predictions for 1150 Compounds

A dataset of 1150 compounds used to develop and validate machine learning models for predicting acute oral toxicity across six drug scaffolds. The models, including QSAR, q-RASAR, and deep learning methods, were applied to virtually screen over 23,000 untested molecules. The dataset was authored by Jianing Xu and last updated on June 2, 2026.

TabularExcelMachine LearningQsarGreen ChemistryAcute ToxicityDrug DiscoveryLarge Scale+1

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Pharmacology & Drug Discovery

CB1 Receptor Affinity and Potency Data for New Psychoactive Substances

Data Sheet 1 contains compiled public data on the binding affinity and functional potency of synthetic cannabinoid receptor agonists at the cannabinoid 1 receptor (CB1). The dataset was used to train machine learning models with molecular descriptors and fingerprints, achieving high performance metrics. It was authored by Verena Schöning and last updated on 2026-05-20.

TabularCannabinoid ReceptorPsychoactive SubstancesAffinity PredictionDrug DiscoverySyntheticExplainable Ai+1

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Pharmacology & Drug Discovery

GPCR Signaling Review Data for Neurological Disorder Drug Discovery

A 40.9 KB Excel file authored by Giulia Palladino, summarizing multiplexed assays for G protein-coupled receptors. The review highlights tools for screening GPCR-modulating compounds in living cells, published under a CC-BY-4.0 license. Last updated on June 1, 2026, the dataset likely contains tabular data supporting the review's analysis.

TabularExcelCell AssaysGpcrsPharmacologyDrug DiscoveryNeurological Disorders+1

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Pharmacology & Drug Discovery

GPCR Signaling Data for Neurological Disorder Drug Discovery

A 26.1 KB Excel file published on figshare under a CC-BY-4.0 license by Giulia Palladino, last updated June 1, 2026. The dataset likely contains information related to multiplexed, barcoded assays for measuring G protein-coupled receptor (GPCR) activities in living cells, as described in an accompanying review article.

TabularExcelCell AssaysGpcrsDrug DiscoveryNeurological Disorders+1

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Pharmacology & Drug Discovery

Table 5_Exploring the celecoxib–cervical cancer relationship using in vitro, network pharm

16.6 KB Excel file from a 2026 figshare upload by Tongfei Wang. The dataset likely contains results from a multi-method study investigating the anticancer role of celecoxib. The research combined in vitro assays, network pharmacology, and Mendelian randomization analyses to explore immune-related mechanisms.

TabularExcelMendelian RandomizationIn VitroCervical CancerImmune PathwaysPharmacology+1

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Pharmacology & Drug Discovery Datasets | DataSalon