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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
627 datasets
Tyler Nicholas compiled health hazard data for 86 FDA-approved small molecule kinase inhibitors (SMKIs) to estimate occupational exposure limits (OELs). The dataset includes information on genotoxicity, carcinogenicity, developmental and reproductive toxicity, and therapeutic dose, with OELs ranging from 0.05 to 96 µg/m³. It was last updated on March 25, 2026.
86 FDA-approved small molecule kinase inhibitors (SMKIs) were analyzed for health hazard data to estimate occupational exposure limits (OELs). The dataset, compiled by Tyler Nicholas from literature and drug labels, includes data on genotoxicity, carcinogenicity, developmental toxicity, and therapeutic dose. Estimated OELs ranged from 0.05 to 96 µg/m³, with 82% falling between 1 and <100 µg/m³, and were mapped to occupational exposure bands (OEBs).
A 2026 dataset from figshare contains results from screening a library of 618 antiviral compounds for synergistic antifungal activity with amphotericin B against Aspergillus species. The work, authored by Ammar A. Khan, identified 18 initial hits and prioritized two FDA-approved HIV drugs, cobicistat and elvitegravir, for further testing. The data includes fractional inhibitory concentration index (FICI) values, time-kill assay results, and antibiofilm activity measurements across multiple Aspergillus species.
Supplementary data from a preclinical study details the characterization of CPL423, a novel small-molecule inhibitor targeting TAM kinases and FLT3. The document reports sub-nanomolar IC50 values for MERTK (0.47 nM) and FLT3 (0.94 nM), and describes in vitro and in vivo efficacy in AML and melanoma models. The research was conducted by Agata Mikołajczyk and shared under a CC BY 4.0 license.
2026 data from Agata Mikołajczyk details the preclinical evaluation of CPL423, a small-molecule inhibitor targeting TAM kinases and FLT3. The study reports sub-nanomolar IC50 values, such as 0.47 nM for MERTK and 0.94 nM for FLT3, and demonstrates up to 98% tumor growth inhibition in AML xenograft models. It includes results from in vitro kinase assays, antiproliferative tests on cell lines, and in vivo efficacy studies in xenograft models.
A study by P. Priyanga, last updated in March 2026, employed a machine learning pipeline to identify dual inhibitors for cancer-related enzymes. The work is based on IC50 values from 1,037 distinct dual inhibitors sourced from ChEMBL and BindingDB databases. It resulted in the identification of two promising candidate compounds, NP000319 and NP003833, for potential therapeutic development.
Featuring experimental results from a study developing and characterizing an Ocimum sanctum (Holy Basil) nanoemulsion. It includes physicochemical characterization data, cytotoxicity results against four cancer cell lines, and bioactivity measurements for antibacterial, antioxidant, and anti-inflammatory effects. The data supports the integrated metabolomic and network pharmacology approach described in the research.
Surfacing results from a study characterizing an Ocimum sanctum nanoemulsion, including physicochemical properties and multi-bioactivity assays. It includes data on droplet size (51–73 nm), cytotoxicity IC50 values against four cancer cell lines (13–25 μg/mL), and antioxidant SC50 values (16.4 μg/mL). The data was generated by Mervat S. Mohamed and published on figshare in 2026.
Laying out results from a study characterizing an Ocimum sanctum nanoemulsion, including physicochemical properties and multi-bioactivity assays. It reports droplet size (51–73 nm), cytotoxicity IC50 values (13–25 μg/mL against four cancer cell lines), and antioxidant SC50 values (16.4 μg/mL). The data was generated by Mervat S. Mohamed and published in 2026.
Surfacing results from a study characterizing an Ocimum sanctum (Holy Basil) nanoemulsion, including physicochemical properties and multi-bioactivity assays. It includes data on droplet size (51–73 nm), cytotoxicity IC50 values against four cancer cell lines (13–25 μg/mL), and antioxidant activity (SC50 = 16.4 μg/mL). The data was generated by Mervat S. Mohamed and published in 2026.
9.5 KB of data in XLS format, forecasting ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) properties for gold (Au), silver (Ag), or their mixture nanoparticles. The dataset was authored by Abeer A. Mabrouk and last updated on April 30, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.
An in silico toxicity evaluation dataset for the best-scoring CrtM candidates. The dataset is a 439.8 KB Excel file authored by Juliana Amorim and last updated on April 29, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.
3.4 MB of tabular data in XLSX format containing structures, Ki, and pKi values for CrtM inhibitors. The dataset was authored by Juliana Amorim and last updated on April 29, 2026, under a CC-BY-4.0 license.
CrtM inhibitors and their Ki values obtained from BindingDB. The dataset is a 17.2 KB XLSX file authored by Juliana Amorim and shared under a CC-BY-4.0 license. It was last updated on April 29, 2026.
Compiled data files and images support a 2026 journal submission on hybrid composite shape memory scaffolds. The dataset, authored by Damion Dixon and harvested from the Texas Data Repository, was last updated on June 8, 2026. It likely contains experimental measurements and visual evidence related to accelerated degradation and enhanced bioactivity of the novel biomaterial.
A 2026 study by Lei Zhao provides molecular docking and enrichment analysis results for 12 hub genes (e.g., CCNB1, CDK1, CCNA2) linked to head and neck squamous cell carcinoma (HNSCC) and paraben exposure. The dataset contains results from integrated network toxicology, including binding affinities and immune infiltration correlations. It is derived from public databases like TCGA-HNSC and Swiss Target Prediction.
80 common molecular targets were identified linking six parabens to head and neck squamous cell carcinoma. The analysis highlights 12 hub genes, including CCNB1 and CDK1, enriched in cell cycle and p53 signaling pathways. Lei Zhao published this toxicology dataset in 2026, providing results from network analysis and molecular docking.
A 17.7 KB DOCX file contains the supplementary data from a meta-analysis quantifying Pomiferin's therapeutic profile. The analysis reports a pooled geometric mean IC50 of 12.6 μM and synthesizes its effects on oxidative stress biomarkers like Catalase. The dataset was authored by Burcu Yuksel and shared under a CC BY 4.0 license in March 2026.
Figshare hosts a 577.8 KB PDF containing experimental data on NK-92 cell expansion and cytotoxicity. The study by Valentin von Werz compares a membrane-based stirring system to a conventional pitched-blade impeller in 2 L bioreactors. It reports that cells from the membrane-stirred system exhibited higher cytotoxicity, linked via computational fluid dynamics to more homogeneous shear distribution.
446.8 KB of results from a structure-based virtual screening of the PD1 target against the IMPAAT database. The dataset, authored by Neha Sharma and shared under a CC-BY-4.0 license, was last updated on April 22, 2026. It is stored in a CSV format.