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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
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.
XHLD IN IS is a 6.7 MB dataset by Yijiao Zhu, last updated in April 2026. The data supports a study on the effect of Xiaohuoluo Danfang in ischemic stroke sequelae, using meta-analysis, network pharmacology, and molecular docking verification. The dataset is published on figshare under a CC0-1.0 license.
ZEJQIS contains crystallographic and computational data for three new platinum(II) complexes with asymmetrically substituted pivaloylthiourea ligands. The dataset supports the 2022 publication in Polyhedron, Volume 226, and includes results from single-crystal X-ray diffraction, NMR spectroscopy, DFT analysis, and antioxidant capacity assays.
ZEJQIS contains metadata for an experimental crystal structure determination of three platinum(II) complexes with asymmetrically substituted pivaloylthiourea ligands. The dataset is linked to a 2022 research article in Polyhedron, detailing synthesis, characterization by NMR and X-ray diffraction, and DFT analysis of configurational isomers. It provides structural data for studying coordination modes and isomerism in metal-organic compounds.
Supplementary toxicity predictions generated by the ProTox-3 tool for novel therapeutic candidates. The 20.9 KB XLSX file was authored by Kevin Strey and released under a CC-BY-4.0 license on figshare in April 2026. This data supports a computational drug repositioning study targeting Streptococcus pyogenes and influenza A coinfections.
77% reduced molybdenum-red isopolyoxomolybdate was synthesized via solvothermal one-pot method and characterized by multiple spectroscopic techniques. The dataset includes results from single-crystal XRD, IR, Raman, UV-vis, TGA, and initial biocompatibility assays. Ingrid Gregorovic published the data on figshare in March 2026 under a CC-BY-4.0 license.
26 overlapping genes were identified as shared targets of hydroxychloroquine and sulfasalazine in ovarian cancer models. The study classifies patients into chemoresistant and chemosensitive subgroups and establishes a seven-hub-gene predictive signature. It integrates transcriptomics, network pharmacology, and clinical cytokine data to investigate microenvironment remodeling.
A 12.6 KB DOCX file presents a multiomics study on reversing chemoresistance in ovarian cancer. The research by Xin Hong integrates transcriptomics, network pharmacology, and machine learning to identify 26 overlapping gene targets and a seven-hub-gene predictive signature. It includes clinical cytokine profiling and in vitro validation data.
Drugbank Clean is an instruction-tuning dataset of 45,805 question-answer pairs derived from DrugBank. It was created by Oduwo and is designed for fine-tuning large language models on pharmacological knowledge. The dataset was last updated on May 4, 2026.
Addresses of pharmacies, hospitals, and long-term care facilities participating in a two-year pilot program for safe medication disposal. The dataset is provided by the State of New York and was last updated in April 2026. It supports efforts to keep pharmaceuticals out of waterways and prevent misuse.
Molecular composition data for copper(II)-binding organic ligands isolated from distinct oceanic regions using immobilized metal affinity chromatography and solid-phase extraction. The dataset, published by Louis Criqui on figshare in 2026, compares high-nutrient, low-chlorophyll regions with non-HNLC areas, identifying compounds like carbazomycin A. It includes metrics such as mass-to-charge values, weighted CCS, and H/C ratios to assess ligand aromaticity and origin.
2026 research by Shijie Zhang introduces N-iminopyridinium ylides as chemically stable pharmacophores for targeted protein degradation. The dataset contains synthesized tetracyclic compounds, lead compound 4p, and PROTAC 14, with data on their binding, stability, and efficacy in cancer cell models. It is a 1.3 MB CSV file from figshare, last updated in March 2026.
Fine particulate matter (PM2.5) toxicity data integrated with high-resolution emission inventories for the Yangtze River Delta region. The dataset, created by Xiwen Song and last updated in March 2026, includes source-specific toxicities derived from field measurements and cellular assays. It provides toxicity-adjusted population-weighted exposure estimates and contributions from sources like residential combustion and ship emissions.
500 drug approval records drawn from four major regulatory jurisdictions: China (NMPA), United States (FDA), European Union (EMA), and Japan (PMDA), with approximately 100 records per region. The dataset was created by PatSnap and was last updated on the platform in April 2026. It is designed for comparative regulatory analysis and temporal modeling of the global pharmaceutical approval landscape.
RCSB Protein Data Bank provides 72,388 commercially redistributable protein-ligand complexes. The dataset, created by HemanthKari, is built for retrieval-augmented structure-based drug discovery and was initially released in April 2026.
Figshare hosts a 2.5 KB CSV file authored by Xiaoshen Ma, last updated on April 9, 2026. The dataset relates to drug discovery efforts for the KRAS oncology target, specifically covering mutant-specific and pan-KRAS inhibitors. It describes the utilization of synthetic innovations and structure-based drug design in this research area.
A 905.6 KB PDF document presents a computational modeling case study analyzing a metabolic feedback circuit related to cancer therapy. The perspective article, authored by Eberhard O. Voit, demonstrates the application of systems biology to guide synthetic biology in pharmaceutical intervention design. It uses a simplified model of a redox circuit involving the enzyme NQO1 and the anti-cancer agent β-lapachone.
Featuring chemical data related to phenylpyrrole derivatives designed as small-molecule activators of BAX, a protein target for anticancer therapy. The research identified an optimal compound (27c) with submicromolar binding affinity (IC50 = 300 nmol/L) and validated its activity in functional cell assays. The dataset is derived from computational screening and structural optimization work by Wei Cai, published in 2026.
A supplementary research document details an experiment on mitigating nickel toxicity in two wheat cultivars using green-synthesized nanoparticles. The study, authored by Amjid Khan and last updated in March 2026, reports specific morpho-physiological, antioxidant, and agronomic outcomes, such as chlorophyll content up to 36.9 µg/g FW and grain yields of 1.0 g/plant. The file is a 1.9 MB DOCX document shared under a CC-BY-4.0 license on figshare.