Predicting protein conformational response in prospective ligand discovery.

NIAID Data Ecosystem2026-05-01 收录

蛋白质构象预测

虚拟筛选配体

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Predicting protein conformational response in prospective ligand discovery.

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2024-02-28

Structure-Based Discovery of New Antagonist and Biased Agonist Chemotypes for the Kappa Opioid Receptor

κ阿片受体拮抗剂开发

虚拟筛选配体

The ongoing epidemics of opioid overdose raises an urgent need for effective antiaddiction therapies and addiction-free painkillers. The κ-opioid receptor (KOR) has emerged as a promising target for b

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PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool

虚拟筛选配体

药物发现计算工具

Artificial intelligence (AI) algorithms are dramatically redefining the current drug discovery landscape by boosting the efficiency of its various steps. Still, their implementation often requires a c

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Side-chain rotamer changes upon ligand binding: Common, crucial, correlate with entropy and rearrange hydrogen bonding

蛋白质构象预测

配体结合分析

We provide here all datasets, supplementary figures and tables to the article: Gaudreault, F., Chartier, M. & Najmanovich, R. Side-chain rotamer changes upon ligand binding: Common, crucial, corre

Figshare2016-01-19 更新20

Predicting protein conformational response in prospective ligand discovery

蛋白质构象预测

药物虚拟筛选

Predicting protein conformational response in prospective ligand discovery

NIAID Data Ecosystem70

Predicting protein conformational response in prospective ligand discovery.

蛋白质构象预测

配体发现

Predicting protein conformational response in prospective ligand discovery. Descriptor: Cytochrome c peroxidase, N~2~,N~2~-diethylquinazoline-2,4-diamine, PHOSPHATE ION, ... Authors: Fischer, M, Frase

Protein Data Bank Japan2024-02-28 更新30

Predicting protein conformational response in prospective ligand discovery.

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