Model prediction outputs.

Figshare2026-02-19 更新2026-04-28 收录

生化性质预测

药物发现

数据链接：

https://figshare.com/articles/dataset/_p_Model_prediction_outputs_p_/31371825 数据链接链接失效反馈

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资源简介：

Raw predictions generated by baseline models, Ghose filter, QED, ChemAP, and DrugReasoner on all evaluation datasets. (XLSX)

创建时间：

2026-02-19

Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase

药物发现

机器学习

HIV-integrase is an important drug target because it catalyzes chromosomal integration of proviral DNA towards establishing latent infection. Computer-aided drug design has immensely contributed to id

DataCite Commons2022-05-18 更新120

Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in - vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

药物发现

抗癌研究

A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfami

DataCite Commons2025-11-12 更新70

Validation screen drug combination data

组合药物

药物发现

Raw data supporting Jaaks and Coker et al., 2022 (DOI: 10.1038/s41586-022-04437-2). Drug combination data for all tissues, from validation screen. Users have a non-exclusive, non-transferable right

DataCite Commons2025-06-01 更新60

Schrodinger Phase databases for Enamine REAL lead-like library of 1.56 billion compounds (March 2021)

药物发现

化学信息学

This dataset contains a total of 781 Phase databases in 20 subfolders, created from Enamine REAL lead-like library downloaded in March 2021 (1.56 billion compounds). The compound order in the library

DataCite Commons2023-02-08 更新120

BELKA_frag_6

药物发现

生物信息学

Leash Bio - Predict New Medicines with BELKA

kaggle2024-04-17 更新70

Model prediction outputs.

资源简介：

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