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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
A 326.8 KB PDF file authored by Mehmet Murat Yasar and last updated in March 2026. The document details computational analysis of a protein from Leishmania tropica and the evaluation of a synthesized ligand, benzo[d][1,3]dioxol-5-yl 4-acetamidobenzenesulfonate, as a potential inhibitor.
Shijie Zhang's research dataset contains synthesized tetracyclic N-iminopyridinium ylide compounds for targeted protein degradation. The 20.7 MB XLSX file details chemical structures, stability data, and biological activity against SMARCA proteins. The dataset was last updated on March 26, 2026.
IC50 values measure the concentration of the chemotherapy drug cisplatin (CDDP) required to inhibit 50% of cell growth. This 5.5 KB Excel file contains these values for four bladder cancer cell variants, including drug-resistant lines. The dataset was authored by Danjing Guo and last updated on April 16, 2026.
Guoqiang Li compiled a list of potential drugs from the DrugBank and Open Target Platform databases. The dataset is stored in an XLS file of 29.5 KB and was last updated on April 16, 2026. Its specific contents and scale are described by the title.
A dataset from a study that developed a novel high-throughput screening method for acetylcholinesterase (AChE) inhibitors. The method uses a stable cell line co-expressing a genetically encoded acetylcholine fluorescent sensor and AChE, enabling detection at the micromolar level. The dataset was authored by Xinxin Li and last updated on March 18, 2026.
A dataset of negative data points for validating virtual high-throughput screening (VHTS) pipelines. The data was generated by Stefan M. Ivanov using computational methods to randomize ligands across experimental structures and create structural isomers of known binders. The dataset was last updated on March 18, 2026.
An alternative method for validating drug discovery pipelines generates practically unlimited negative data without additional experimental cost. The approach randomizes ligands across published structures and creates structural isomers of known binders to produce matched positive and negative sets. The 5.8 MB document by Stefan M. Ivanov, last updated in March 2026, is shared under a CC-BY-4.0 license on figshare.
A 337.5 KB dataset from figshare details a method for creating chiral sulfilimines, important motifs in medicinal chemistry. The work by Xiangyu Zhuang, last updated in March 2026, describes a copper-photoredox catalysis strategy using amino-acid-derived ligands. This method tolerates a broad range of primary, secondary, and tertiary alkyl radicals and diverse sulfenamides.
3.8 MB of CIF files from a study on enantioselective S-alkylation of sulfenamides. The dataset, authored by Xiangyu Zhuang and last updated in March 2026, contains results from a copper-photoredox catalysis method using amino-acid-derived ligands. The work demonstrates the synthesis of chiral sulfilimines from alkyl carboxylic acids and iodides.
A Canadian government study assesses chronic toxicity from lead fishing gear and lead nitrate on the freshwater snail Planorbella pilsbryi. The research includes a multigenerational design, examining effects on adult snails and embryos from both exposed and unexposed parents, and investigates combined effects of lead and temperature.
Pharmaceutical and Syringe Drop-Off Locations in NYC lists sites where residents can safely dispose of pharmaceuticals and household sharps. The dataset is provided by the City of New York, Department of Sanitation (DSNY), and was last updated on March 22, 2026. It likely contains location information for collection centers and drop-off sites, including all New York State hospitals and nursing homes required by law to accept used household sharps.
The Every Cure Drug List is a manually curated list of approximately 1,800 drug entities. It is used by the MATRIX project for drug repurposing predictions and includes metadata such as approval status, drug class flags, therapeutic annotations, and ATC classifications.
Encompassing experimental data related to the development of WCF-598, a potent and selective RXRγ degrader for treating castration-resistant prostate cancer (CRPC). The data supports findings from in vitro and in vivo studies, including tumor regression in 22Rv1 xenograft mouse models and secondary degradation of the AR-V7 splice variant. The dataset is 2.9 KB in size, but the specific row and column counts are unknown.
Xue-Ao Mei published a dataset on figshare in March 2026 describing a strategy to mitigate toxicity in antimicrobial peptidomimetics. The dataset likely contains experimental data supporting the complexation-aided selectivity amplification method. The data is stored in a CSV file sized at 3.4 KB.
Featuring chemical and biological data from a study that designed and evaluated phenylpyrrole derivatives as activators of the BAX protein. The optimal compound 27c demonstrated submicromolar binding affinity (IC50 = 300 nmol/L) and induced apoptosis in cancer cells. The data supports the development of novel anticancer therapies targeting intrinsic apoptosis pathways.
A collection of experimental results from an in vitro study evaluating the otoprotective potential of 4-aminopyridine against cisplatin-induced ototoxicity. The study used mouse cochlear explants and HeLa cells, with measurements including caspase 3/7 activity, cisplatin-DNA adducts, and cleaved caspase-3 staining. The file is a 225.3 KB DOCX document authored by Sofia Waissbluth and last updated in March 2026.
10 manuscripts provide data for AI-driven drug discovery targeting mitochondrial disease. The package contains 25 characterized targets, 201 curated bioactive compounds, and 15 de novo designed candidate molecules. Julian Borges from DrugSynth AI Research deposited this preprint data in April 2026.
This study analyzes 5,007 cheilitis adverse event reports from the FDA Adverse Event Reporting System (2004–2025). It identifies 38 pharmaceuticals significantly associated with cheilitis, with isotretinoin most frequently reported and crisaborole showing the strongest signal. The analysis integrates pharmacovigilance, network toxicology, and molecular docking to examine underlying mechanisms.
The dataset underpins a pharmacovigilance study analyzing 5,007 cheilitis reports from the U.S. FDA Adverse Event Reporting System (FAERS) from 2004–2025. It identifies 38 pharmaceuticals significantly associated with the adverse reaction, with disproportionality analysis results like ROR values for isotretinoin (42.61) and crisaborole (550.48). The study integrates these findings with network toxicology and molecular docking results, including binding affinities and identified core molecular targets.
The dataset underpins a pharmacovigilance study analyzing 5,007 cheilitis reports from the U.S. FDA Adverse Event Reporting System (FAERS) from 2004–2025. It identifies 38 pharmaceuticals significantly associated with the adverse reaction, with disproportionality analysis and molecular docking results. The study was authored by Xuefeng Wang.