Targeting RNA with small molecules is an emerging field. While several ligands for different RNA targets are reported, structure-based virtual screenings (VSs) against RNAs are still rare. Here, we el

NIAID Data Ecosystem60

Heterogeneous Classifier Fusion for Ligand-Based Virtual Screening: Or, How Decision Making by Committee Can Be a Good Thing

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异构分类器融合

The concept of data fusion - the combination of information from different sources describing the same object with the expectation to generate a more accurate representation - has found application in

NIAID Data Ecosystem30

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

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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

NIAID Data Ecosystem70

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

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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

NIAID Data Ecosystem60

Studied ligands with docking scores smaller than −20kJ/mol.

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