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Results of the virtual screening using Autodock Vina and Autodock 4.2 programs.

Figshare2024-04-16 更新2026-04-28 收录

数据链接：

https://figshare.com/articles/dataset/Results_of_the_virtual_screening_using_Autodock_Vina_and_Autodock_4_2_programs_/25613381 数据链接链接失效反馈

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Results of the virtual screening using Autodock Vina and Autodock 4.2 programs.

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创建时间：

2024-04-16

分子对接

α-葡萄糖苷酶抑制剂

Docking score of identified phytochemical compounds and standard drug (acarbose) in the binding site of α-glucosidase (5NN8) computed via Autodock vina software.

Figshare2025-12-01 更新00

TB-Drugome Workflow Input Files

结核病药物重定位

药物发现

Workflow inputs used when executing the TB-Drugome workflow (http://purl.org/net/tb-drugome-run) experiment by Kinnings et al (http://funsite.sdsc.edu/drugome/TB/) in http://www.ploscompbiol.org/artic

Figshare2013-08-20 更新00

MD Simulation of DNA topoisomerase IV subunit C (parC) protein of P. aeruginosa, with mutations recorded in 2015 in complex with Nalidixic Acid (NDX) ligand molecule

细菌耐药性机制

分子对接

Mutated sequences of DNA topoisomerase IV (subunit C) protein (mutations recorded in 2015) associated with P. aeruginosa are modeled and docked with a molecule of Nalidixic Acid. The data from subsequ

Zenodo2026-06-08 更新00

Organoruthenium Glycomimetics Exhibit High Selectivity and Nanomolar Affinity for Human Galectin‑1

药物发现

糖生物学

Human galectin-1 (hGal-1) is an abundant β-galactoside-binding animal lectin that plays an essential role in promoting the immunosuppressive tumor microenvironment. Although hGal-1 has been identified

NIAID Data Ecosystem00

Pharmacophore modeling, 2D-QSAR, molecular docking and ADME studies for the discovery of inhibitors of PBP2a in MRSA

抗生素耐药性药物设计

药物发现

Methicillin-resistant Staphylococcus aureus (MRSA) is considered to be a worldwide threat to human health and the global spread of MRSA has been associated with the emergence of different types of inf

Figshare2025-05-19 更新00

Results of the virtual screening using Autodock Vina and Autodock 4.2 programs.

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