Journal of chemical information and modeling
Apr 5, 2026
Accurate prediction of proton dissociation constants (pKa) is essential for downstream drug discovery and molecular modeling workflows. While several proprietary pKa prediction tools have been established as popular choices in the field, open-source ... read more
With the vigorous development of artificial intelligence and the semiconductor industry, the treatment of a mass of copper- and fluorine-containing industrial wastewater poses a challenge to the sustainable development of human society and the enviro... read more
Warnings of pathogens manufactured to target a specific ethnic group, so-called genetic bioweapons, have recently received considerable media attention. Genetic bioweapons figure prominently in reports on potential future risks emerging from combinin... read more
Ultrasensitive detection of low-abundance protein biomarkers is essential for early disease diagnosis and therapeutic monitoring. While droplet digital enzyme-linked immunosorbent assay (ddELISA) addresses this need by enabling attomolar sensitivity,... read more
OBJECTIVES: To develop and validate an interpretable machine learning (ML) model for early prediction of peri-implant mucositis (PIM). MATERIAL AND METHODS: This retrospective study enrolled patients receiving dental implants between October 2011 to ... read more
Biological neural networks are characterized by short average path lengths, high clustering, and modular and hierarchical architectures. These complex network topologies strike a balance between local specialization and global synchronization via lon... read more
While single-cell foundation models (SCFMs) have shown promise across various downstream tasks, their generalization performance in label-scarce settings remains a critical bottleneck. The absence of systematic benchmarks for these low-resource scena... read more
Hepatocellular carcinoma (HCC) is a leading cause of cancer mortality worldwide, yet existing prognostic models incompletely capture its molecular heterogeneity. We developed an interpretable, attention-based multi-branch deep learning framework for ... read more
N4-acetylcytidine (ac4C) is an ancient and highly conserved chemical marker found in all domains of life. Recent advancements in sequencing techniques have enabled the functional analysis of ac4C occurrence by accurately capturing its locations and l... read more
The complementarity-determining regions (CDRs) of antibodies are loop structures that are key to their interactions with antigens and are of high importance to the design of novel biologics. Existing approaches for characterizing the diversity of CDR... read more
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