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Open access Sep 2026

Task-adaptive multimodal molecular representations for structure-sensitive property prediction

Structure-sensitive properties (SSPs), including activity cliffs and chirality-dependent properties, challenge molecular machine learning because small structural perturbations can cause abrupt property changes and invalidate smooth structure–property assumptions. Here, we present CAMF (Chirality- and Activity-cliff-aw...

Shaolong Lin, Si-Long Zhai, Shi-Hang Wang et al. · 0 citations
Open access Jul 2026

Structure-Based Design of New Nonpeptidic Covalent Mpro Inhibitors against SARS-CoV-2 and Omicron Variants

The main protease (Mpro) is a prime target for anti-SARS-CoV-2 drugs. Herein, we describe the structure-based covalent modifications that generate new nonpeptidic covalent Mpro inhibitors. The compounds exhibit strong inhibition against Mpro at submicromolar levels. The deuterated lead compound exhibits submicromolar...

Honglei Bao, Ling-Chen Sun, Shilin Gong et al. · 0 citations

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