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Drug-target interaction, molecular screening, ADMET, compound databases, pharmaceutical data
532 datasets
ZJCK-6-72, a novel DYRK1A inhibitor, demonstrated an oral bioavailability of 78.03% and a brain-to-plasma ratio up to 4.63 in rats. The study, authored by Zhenshu Li and shared under a CC-BY-4.0 license on figshare in 2026, includes in vitro and in vivo ADMET profiling. It reports an acute toxicity LD50 of 233.9 mg/kg and identifies CYP1A2 and CYP2C19 as primary metabolic pathways.
C2S-HBART, a novel conformalized heteroscedastic Bayesian framework, reduces the rate of confident but incorrect toxicity predictions from 12.02% to 1.8% compared to a baseline. The model was evaluated on the Tox21 dataset and provides statistically rigorous decision-support for preclinical screening. Author B. Özlüer Başer published the 17.4 KB text file on figshare in April 2026.
A network of 64 biological events and 94 documented relationships mapping the mechanistic progression of chemical-induced heart toxicity. The dataset was created by Luiz Ladeira by integrating data from the OECD AOP-Wiki and was last updated on 2026-05-18. It is hosted on an interactive, FAIR-aligned web platform to support human-relevant, animal-free testing strategies.
A study by Débora Marques, last updated in May 2026, used an in silico drug repurposing approach to identify potential efflux pump inhibitors in the fungal pathogen Candida albicans. The dataset likely contains results from screening 59 drugs, including minimum inhibitory concentrations and adjuvant effects with fluconazole. The work identified amlodipine, fluvoxamine, and fluoxetine as potential efflux inhibitors.
Débora Marques published a dataset on figshare in May 2026 detailing an in silico drug repurposing study for Candida albicans. The dataset likely contains results from screening 245 predicted membrane transport proteins and 59 selected drugs for efflux-modulating potential. Findings include identification of drugs like amlodipine and fluoxetine as potential efflux inhibitors.
Table 3_Identification of efflux inhibitors through a drug repurposing strategy in Candida albicans.xlsx contains results from an in silico and in vitro screening study. The research screened 245 predicted membrane transport proteins and tested a subset of 59 drugs for efflux-modulating potential against Candida albicans. The dataset was authored by Débora Marques and last updated on 2026-05-18.
1,819 drug compounds refined from an initial set of 12,457 DrugBank entries using Uniform Manifold Approximation and Projection (UMAP) dimensionality reduction. The dataset was created by Rui Zhang and last updated on 2026-05-22. It prioritizes molecular diversity by eliminating structurally redundant compounds.
Ying Guo's dataset contains results from a pilot study evaluating an AI-assisted World Café teaching model for graduate clinical pharmacology. The study involved 56 first-year master's students at Kunming Medical University and assessed teaching effectiveness through questionnaires, knowledge tests, and AI-generated scoring. The data was last updated on 2026-04-24.
56 first-year master's students participated in a pilot study at Kunming Medical University evaluating an AI-assisted World Café teaching model in a clinical pharmacology course. The study employed a multi-method assessment strategy including a questionnaire, knowledge test, and analysis of AI-generated scores. Results show improved post-test accuracy on depression etiology knowledge and high concordance between AI and instructor ratings.
Ying Guo's pilot study assesses an AI-assisted World Café teaching model applied to a graduate clinical pharmacology course at Kunming Medical University. The dataset likely contains results from a multi-method assessment involving 56 first-year master's students, including questionnaire responses, knowledge test scores, and AI-generated versus instructor-generated scores on case discussions. The study was published on figshare in April 2026.
A 2026 pilot study by Ying Guo from Kunming Medical University involving 56 first-year master's students. The study evaluates an AI-assisted teaching model's impact on knowledge acquisition and clinical decision-making in a graduate clinical pharmacology course. Results include student perception scores, pre- and post-test accuracy on depression etiology, and comparisons between AI-generated and instructor-generated assessment scores.
A 16.7 KB Excel file containing a review of emerging therapeutic approaches for prion diseases. The dataset, authored by Lea Nikolić and last updated on 2026-05-06, examines strategies targeting key nodes of prion biology and discusses the potential of polypharmacology.
A 2.6 KB dataset published by Alexander Engstrom on May 15, 2026, describing a method to measure membrane permeability of PROTACs and E3 ligase ligands. It contains quantitative permeability profiles for BET-targeting degraders, derived from real-time NanoBRET live-cell target engagement assays. The data aims to rationalize discrepancies in degradation efficiency and cytotoxicity for compounds previously considered unmeasurable.
Panel data from Chinese A-share listed pharmaceutical companies between 2010 and 2024 analyzes the impact of China's National Drug Price Negotiation policy. The research employs a multi-period difference-in-differences model and robustness tests like PSM-DID to examine causal effects on innovation investment and patenting. The dataset, authored by Heng Xu and last updated in 2026, is shared under a CC-BY-4.0 license.
Heng Xu's dataset analyzes the impact of China's National Drug Price Negotiation (NDPN) on pharmaceutical firms' innovation activities. It uses panel data from Chinese A-share listed pharmaceutical companies from 2010 to 2024, employing a multi-period difference-in-differences model. The dataset was last updated on May 11, 2026, and is shared under a CC-BY-4.0 license.
A research paper details an integrated computational and experimental study identifying Isosilybin A as a potential antifungal adjuvant. The work involved virtual screening of 17,967 phytochemicals from the IMPPAT database against a predicted Candida albicans protein structure. In vitro validation was performed using an Isosilybin A-enriched plant extract against azole-resistant Candida and other yeast isolates.
A dataset from 2026 by Yulin Mao, shared on figshare, describing the discovery of M9101, a potent and selective Aurora A PROTAC degrader. The 3.3 MB XLSX file likely contains experimental results, including a DC50 value of 2.3 nM in MD-MBA-231 cells and selectivity data from global proteomic analysis.
A chemical biology dataset from figshare details the discovery of M9101, a potent and selective Aurora A PROTAC degrader. The dataset, authored by Yulin Mao and last updated in May 2026, includes potency measurements such as a DC50 of 2.3 nM in MD-MBA-231 cells and selectivity data from global proteomic analysis.
M9101 is a potent Aurora A PROTAC degrader with a DC50 value of 2.3 nM in MD-MBA-231 cells. The dataset, shared by Yulin Mao on figshare in May 2026, presents results from a global proteomic analysis demonstrating the compound's exceptional selectivity and in vivo activity. It provides a chemical tool for probing the noncatalytic biology of the kinase.
Four novel nitrogen-containing fused heterocycles were identified as potent dual COX-1/2 inhibitors, surpassing the reference drug celecoxib in vitro. The dataset includes promising preclinical candidates validated by in vivo studies showing antinociceptive and antiedema efficacy. It was authored by Li He and last updated on figshare in May 2026.