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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Tingjun Hou

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Open access Sep 2026

LucaCell: a sequence-centric foundation model for cross-species single-cell analysis

LucaCell, a sequence-centric foundation model that represents genes through pre-trained mRNA sequence embeddings rather than static gene annotations, is presented, showing that sequence-informed gene representation can improve the generalization of single-cell foundation models across species, data types, and predictiv...

Yan Sun, Yong He, Min-Si Ren et al. · 0 citations
Sep 2026

Predicting the Post-translational Modification Effects on Protein−Ligand Interactions via End-Point Binding Free Energy Calculation: Database Creation and Strategy Optimization

The experimentally validated PTM-mediated Ligand Activity Change (PLAC) dataset is curate and finds that the interaction-affecting PTMs usually occur spatially closer to ligands than the interaction-neutral ones.

Zi-Hao Wang, Xiao-Wei Xu, Zhe Wang et al. · 0 citations
Book Open access Aug 2026

Caduceus: MoE Foundation Models for Unifying Biological and Natural Language

This paper introduces Caduceus, a family of MoE-enhanced foundation models built with a hierarchical pre-training paradigm to jointly integrate biological and natural language, and incorporates a multi-task instruction tuning phase, enabling robust protein parsing and natural language question answering.

Ming-Ze Yin, Yiheng Zhu, Jialu Wu et al. · 1 citation
#quantum computing Oct 2025

Precision Design of Fluorogenic Probes via Orthogonal Tuning of Binding and Photophysics for Isoform-Selective ALDH2 Imaging.

A5 is developed, a fluorogenic substrate for aldehyde dehydrogenase 2 (ALDH2) that exhibits high isoform selectivity and a >240-fold signal enhancement over the standard NADH assay, and enables quantitative imaging of ALDH2 activity across multiple biological scales.

Rongrong Tao, Yu Chen, Taorui Yang et al. · 4 citations
#machine learning Jun 2025

LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery.

This work proposes LumiCharge, a novel atomic charge prediction framework that incorporates high-order spherical harmonics convolutions and explicitly models multibody interactions, and demonstrates exceptional extrapolation capability and robustness across molecules of varying sizes, effectively overcoming the limitat...

Qun Su, Hui Zhang, Qiaolin Gou et al. · 2 citations
#protein folding Jun 2025

Unraveling the Efficacy of AR Antagonists Bearing N-(4-(Benzyloxy)phenyl)piperidine-1-sulfonamide Scaffold in Prostate Cancer Therapy by Targeting LBP Mutations.

LT16 outperformed existing antiandrogens by fully antagonizing clinical AR mutations and effectively suppressing castration- and enzalutamide-resistant LNCaP cells proliferation in vitro and in vivo, positioning it as a promising and innovative therapeutic for advanced PCa.

Xin Chai, Xinyue Wang, Lvtao Cai et al. · 2 citations
#machine learning Aug 2025

PepBAN: A Deep Learning Framework with Bilinear Attention and Adversarial Learning for Peptide-Protein Interaction Prediction

PepBAN is introduced, a deep learning framework for modeling PepPI predictions that effectively learns the pattern of pairwise local interactions, enables the identification of key residues participating in the peptide-protein interactions, and offers an intuitive approach to interpret the underlying mechanisms of PepP...

Shuaiyan Li, Xiaorui Wang, Yuchen Zhu et al. · 4 citations
#large language models Sep 2025

Discovery of N-(thiazol-2-yl) Furanamide Derivatives as Potent Orally Efficacious AR Antagonists with Low BBB Permeability.

Resistance-conferring mutations in the androgen receptor (AR) ligand-binding pocket (LBP) compromise the effectiveness of clinically approved orthosteric AR antagonists. Targeting the dimerization interface pocket (DIP) of AR presents a promising therapeutic approach. In this study, we report the design and optimizatio...

Jin-Biao Liao, J. Liao, Yanzhen Yu et al. · 1 citation
#machine learning Nov 2025

SynGFN: learning across chemical space with generative flow-based molecular discovery

This study proposes SynGFN, which models molecular design as a cascade of simulated chemical reactions, enabling the assembly of molecules from synthesizable building blocks, as a bridge linking molecular design and synthesis, accelerating exploration and producing diverse, synthesizable, high-performance molecules.

Yuchen Zhu, Shuwang Li, Jihong Chen et al. · 3 citations
#artificial intelligence Review Nov 2025

Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools

This review provides a comprehensive overview of covalent docking algorithms, systematically categorizing their approaches according to covalent bond formation, which primarily include tethered docking, biased docking, and dynamic covalent docking approaches.

Shi Li, Hongyan Du, Hui Zhang et al. · 2 citations
#computer vision Oct 2025

Allosteric Cooperativity Mechanism Investigation of Orthosteric and Allosteric Ligands in Modulating AR Activity: A Molecular Dynamics Study

Results indicate that BF3 antagonists can synergize with the LBP antagonist to amplify conformational flexibility in H12 and induce anticorrelated dynamics of H12 with H3 and H4, suggesting a promising avenue for enhancing the efficacy and overcoming the resistance in castration-resistant prostate cancer treatment.

Xiaotian Kong, Yushan Zou, Peng Cao et al. · 1 citation

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