Molecular properties of ligands identified in virtual screening.

NIAID Data Ecosystem2026-03-10 收录

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https://figshare.com/articles/dataset/Molecular_properties_of_ligands_identified_in_virtual_screening_/6452420 数据链接链接失效反馈

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资源简介：

Molecular properties of ligands identified in virtual screening.

创建时间：

2018-06-06

Dataset supporting MOLSMARTS: Benchmarking of a virtual Pharmacophore-based SMARTS Reaction Chemical Library

虚拟化学库生成与基准测试

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1. Research introduction A pharmacophore-based SMARTS reaction-driven virtual chemical library (MOLSMARTS and atom base library generation (MOLHYBRID), which both can generate chemically valid, synthe

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The 12 VS scenarios considered in this study employing six training-test data partitions (A-F). All training sets employ the same set of 371 actives (WO2015160641A2), but differ on the considered set

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Ultra-large virtual screening unveils potent agonists of the neuromodulatory orphan receptor GPR139

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PDB validation report and GPR139 model in complex with compound 1.1

Figshare2026-01-07 更新00

Targeting the Binding Function 3 (BF3) Site of the Human Androgen Receptor through Virtual Screening.

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前列腺癌靶向治疗

The androgen receptor (AR) is the best studied drug target for the treatment of prostate cancer. While there are a number of drugs that target the AR, they all work through the same mechanism of actio

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PARP1 Inhibitors Discovery:Innovative Screening Strategies Incorporating Machine Learning and Fragment Replacement Techniques

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The dataset contains the data from a paper entitled "PARP1 Inhibitors Discovery:Innovative Screening Strategies Incorporating Machine Learning and Fragment Replacement Techniques". Both the training a

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Molecular properties of ligands identified in virtual screening.

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