Clinical Trials

Pocket-based molecule generation with an SE(3)-equivariant language model leads to a potent and selective HPK1 inhibitor with in vivo efficacy

Deep learning shows promise in structure-based drug discovery, yet challenges persist in generating pharmacologically plausible molecules with valid 3D conformation and decent binding mode in the pocket. We introduce SE3-BiLingoMol, an SE(3)-equivariant Transformer for pocket-based 3D molecule generation, addressing two key limitations of existing language-model approaches. First, it uses Geometri...

Retrospective image analysis for long-term demography using Google Earth imagery

Ecosystems are rapidly degrading. Widely used approaches to monitor ecosystems to manage them effectively are both expensive and time consuming. The recent proliferation of publicly available imagery from satellites, Google Earth, and citizen-science platforms holds the promise to revolutionising ecological monitoring and optimising their efficiency. However, the potential of these platforms to de...

Efficacy and safety evaluation of artificial intelligence-identified antimicrobial peptides for use against avian pathogenic Escherichia coli in the poultry industry

The overuse of antibiotics in both veterinary and human medicine has resulted in the emergence of antibiotic-resistant bacteria, prompting a search fo...

TransStop, a genomic language model for the pan-drug prediction of translational readthrough efficacy

Premature termination codons (PTCs) are a major cause of genetic diseases, but the efficacy of therapeutic readthrough agents is highly context-depend...

Structurally Informed Fitness Landscapes for Surveillance of Emerging PRRSV Variants

Antibodies play a central role in neutralizing pathogens through direct interference with viral entry and recruitment of effector immune cells. Howeve...

Lipid Nanoparticles with Aptamers Enable Targeted mRNA Delivery to CD4+ T Cells

In vivo genetic engineering of T cells could overcome the logistical, biological, and safety challenges of ex vivo modification, but effective and saf...

The alternated brain states in resting state after immoral decisions

Immoral decisions, which engage both cognitive control and reward system, bring both cognitive and neural consequences. However, how dishonesty has an...

Adaptive recruitment of cortex-wide recurrence for visual object recognition

Theories of the neural mechanism underpinning rapid recognition debate whether it relies solely on a feedforward sweep through the ventral stream or i...

Accurately modelling RNase H-mediated antisense oligonucleotide efficacy

Antisense oligonucleotides (ASOs) are a powerful class of drugs with the potential to treat a wide range of human diseases. However, the prediction of...

Neural trajectories improve motor precision

Populations of neurons in motor cortex signal voluntary movement. Most classic neural encoding models and current brain-computer interface decoders as...

Prompt-to-Pill: Multi-Agent Drug Discovery and Clinical Simulation Pipeline

This study presents a comprehensive, modular framework for AI-driven drug discovery (DD) and clinical trial simulation, spanning from target identific...

USP-ddG: A Unified Structural Paradigm with Data Efficacy and Mixture-of-Experts for Predicting Mutational Effects on Protein-Protein Interactions

Accurately estimating changes in binding free energy (ΔΔG) is essential for understanding protein-protein interactions (PPIs) and guiding rational pro...

Model-based EEG phenotyping uncovers distinct neurocomputational mechanisms underlying learning impairments across psychopathologies

Major depressive disorder (MDD), bipolar disorder (BP), and schizophrenia (SCZ) involve learning impairments with poorly understood mechanisms. Unders...

A PLM-Based Method for Predicting Protein Ion Channel Modulators for Drug Discovery and Safety Evaluation

Ion channels are central to regulating neuronal communication, cardiac rhythm, and muscle contraction. Their modulation can induce therapeutic benefit...

Using Large Language Models to Assemble, Audit, and Prioritize the Therapeutic Landscape

We present an AI-assisted pipeline for disease-specific drug landscape analysis. Given a disease name, the system assembles a comprehensive, evidence-...

Attentional focus and emotion modulate voice recognition deficits in cerebellar stroke patients

The cerebellum, long regarded as a motor structure, is increasingly recognized for its role in higher-order cognitive and socio-emotional functions. I...

Genetic Influences on Neural Responses in Placebo Analgesia Circuitry

Placebo analgesia is a well-established medical phenomenon with overlapping neural representations between humans and rodents, but the genetic contrib...

Phenotypic Screening Coupled with AI-Driven Target Deconvolution Identifies α-Terthienyl as a Dual DPP-IV/HSD17β13 Modulator with Efficacy in a Mouse Model of MASLD

Metabolic dysfunction-associated steatotic liver disease (MASLD) is a highly prevalent condition characterized by fat build-up in the liver and ranges...

Dopamine drives a positive reward bias on human reinforcement learning

Formal theories of reinforcement learning (RL) prescribe a clearly defined function for dopamine, namely modulating learning via reward prediction err...

SiaRNA: A Siamese Neural Network with Bidirectional Cross-Attention for Pairwise siRNA-mRNA Efficacy Prediction

Small interfering RNA (siRNA) therapeutics have extraordinary potential for targeted gene silencing. They mediate post-transcriptional gene regulation...