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Open AccessDeep representation learning of chemical-induced transcriptional profile for phenotype-based drug discovery
Artificial intelligence transforms drug discovery, with phenotype-based approaches emerging as a promising alternative to target-based methods, overcoming limitations like lack of well-defined targets. While c...
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Open AccessHighly accurate carbohydrate-binding site prediction with DeepGlycanSite
As the most abundant organic substances in nature, carbohydrates are essential for life. Understanding how carbohydrates regulate proteins in the physiological and pathological processes presents opportunities...
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Generic protein–ligand interaction scoring by integrating physical prior knowledge and data augmentation modelling
Develo** robust methods for evaluating protein–ligand interactions has been a long-standing problem. Data-driven methods may memorize ligand and protein training data rather than learning protein–ligand inte...
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Open AccessAssessing the clinical diagnostic value of anti-Müllerian hormone in polycystic ovarian syndrome and its correlation with clinical and metabolism indicators
This study investigated the association between Anti-Müllerian Hormone (AMH) and relevant metabolic parameters and assessed its predictive value in the clinical diagnosis of polycystic ovarian syndrome (PCOS).
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Open AccessStructure-based design of pan-coronavirus inhibitors targeting host cathepsin L and calpain-1
Respiratory disease caused by coronavirus infection remains a global health crisis. Although several SARS-CoV-2-specific vaccines and direct-acting antivirals are available, their efficacy on emerging coronavi...
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αExtractor: a system for automatic extraction of chemical information from biomedical literature
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Targeting JMJD1C to selectively disrupt tumor Treg cell fitness enhances antitumor immunity
Regulatory T (Treg) cells are critical for immune tolerance but also form a barrier to antitumor immunity. As therapeutic strategies involving Treg cell depletion are limited by concurrent autoimmune disorders, i...
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Open AccessComputing the relative binding affinity of ligands based on a pairwise binding comparison network
Structure-based lead optimization is an open challenge in drug discovery, which is still largely driven by hypotheses and depends on the experience of medicinal chemists. Here we propose a pairwise binding com...
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Open AccessLogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP
Lipophilicity is a fundamental physical property that significantly affects various aspects of drug behavior, including solubility, permeability, metabolism, distribution, protein binding, and toxicity. Accura...
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Open AccessSequence-based drug design as a concept in computational drug design
Drug development based on target proteins has been a successful approach in recent decades. However, the conventional structure-based drug design (SBDD) pipeline is a complex, human-engineered process with mul...
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Open AccessTora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation
Three-dimensional (3D) conformations of a small molecule profoundly affect its binding to the target of interest, the resulting biological effects, and its disposition in living organisms, but it is challengin...
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Open AccessMolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules
Artificial intelligence (AI)-based molecular design methods, especially deep generative models for generating novel molecule structures, have gratified our imagination to explore unknown chemical space without...
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PanGu Drug Model: learn a molecule like a human
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Open AccessRAGA prevents tumor immune evasion of LUAD by promoting CD47 lysosome degradation
CD47 is a macrophage-specific immune checkpoint protein acting by inhibiting phagocytosis. However, the underlying mechanism maintaining CD47 protein stability in cancer is not clear. Here we show that CD47 un...
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Open AccessTargeting UHRF1-SAP30-MXD4 axis for leukemia initiating cell eradication in myeloid leukemia
Aberrant self-renewal of leukemia initiation cells (LICs) drives aggressive acute myeloid leukemia (AML). Here, we report that UHRF1, an epigenetic regulator that recruits DNMT1 to methylate DNA, is highly exp...
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Open AccessAuthor Correction: Engineered bioorthogonal POLY-PROTAC nanoparticles for tumour-specific protein degradation and precise cancer therapy
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Open AccessEngineered bioorthogonal POLY-PROTAC nanoparticles for tumour-specific protein degradation and precise cancer therapy
PROteolysis TArgeting Chimeras (PROTACs) has been exploited to degrade putative protein targets. However, the antitumor performance of PROTACs is impaired by their insufficient tumour distribution. Herein, we ...
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Open AccessBlood–brain barrier penetration prediction enhanced by uncertainty estimation
Blood–brain barrier is a pivotal factor to be considered in the process of central nervous system (CNS) drug development, and it is of great significance to rapidly explore the blood–brain barrier permeability...
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Open AccessChanges in glycaemic control of oral anti-diabetic medications assessed by continuous glucose monitors among patients with type 2 diabetes: a protocol of network meta-analysis
Continuous glucose monitors (CGMs) can measure interstitial fluid glucose levels to provide comprehensive real-time glucose profile among people with type 2 diabetes. These can accurately detect glucose levels...
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Design, synthesis, and LFA-1/ICAM-1 antagonist activity evaluation of Lifitegrast analogues
The interaction between Lymphocyte function-associated antigen 1 (LFA-1) and intercellular-adhesion molecule-1 (ICAM-1) plays important roles in the cell-mediated immune response and inflammation associated wi...
