Results 221 to 230 of about 1,502,113 (258)

Enhanced Sampling of Protein Conformations in AlphaFold3 with Repulsive Bias in the Diffusion Generative Model. [PDF]

JACS Au
Ohnuki J, Okazaki KI.
europepmc   +1 more source

A Multistrategy AI‐Assisted Consensus Screening Pipeline for Discovery of Candidate p53 Monomer Binders

Advanced Intelligent Discovery, EarlyView.
An ultra‐fast small‐sample AI consensus pipeline combines co‐folding and docking to target structure‐lacking p53 monomers. Its optimal mini‐protein binder shows robust interfacial affinity and promising druggability, supplying unprecedented antitumor p53 templates.
Ningyao Li, Xueyi Liu, Qiuyue Li, Chengfeng Yue, Xin Li, Yugang Huang, Xin Deng, Junfei Zhang, Xue Liang, Guodong Ye   +9 more
wiley   +1 more source

An Agent-Based Modelling Approach to Investigate the Impact of Sex and Gender on Tuberculosis Transmission: A Case Study of Kampala, Uganda. [PDF]

Bull Math Biol
Doran JWG, Mujuni D, Gallagher K, Yates CA, Bowness R.   +4 more
europepmc   +1 more source

Catalyst‐Specialized Chemical Language Model Based on Transformer Variational Autoencoder for Catalyst Design and Discovery

Advanced Intelligent Discovery, EarlyView.
We present CatTransVAE, a catalyst‐specialized chemical language model (CLM) built on a transformer variational autoencoder (VAE), developed through pretraining on general compounds followed by fine‐tuning on diverse catalyst databases. A template‐guided generation framework is introduced to enable controlled catalyst design under structural ...
Apakorn Kengkanna, Masahito Ohue
wiley   +1 more source

Multisource Machine Learning Model for Detecting Referral-Warranted Retinopathy of Prematurity. [PDF]

Ophthalmol Sci
Luo X, Chen Y, Ying B, Quinn GE, Binenbaum G, Ying GS, He L.   +6 more
europepmc   +1 more source

Crystal Structure Prediction of Inorganic Materials: A Benchmark and Modern Evaluation

Advanced Intelligent Discovery, EarlyView.
Predicting a crystal’s structure from composition alone is a long‐standing challenge in materials discovery. The CSP180 benchmark of 180 inorganic crystals evaluates thirteen crystal structure prediction algorithms requiring no density functional theory (DFT) against DFT‐based baselines across twelve metrics.
Lai Wei, Sadman Sadeed Omee, Rongzhi Dong, Nihang Fu, Yuqi Song, Edirisuriya M. Dilanga Siriwardane, Meiling Xu, Ming Hu, Chris Wolverton, Jianjun Hu   +9 more
wiley   +1 more source

Factors associated with concurrent cardiovascular disease in patients with rheumatoid arthritis and development of machine learning models for comorbidity identification. [PDF]

Front Cardiovasc Med
Shen X, Wang T, Guan Y.
europepmc   +1 more source

OXidative Stress PREDictor: A Supervised Learning Approach for Annotating Cellular Oxidative Stress States in Inflammatory Cells

Advanced Intelligent Systems, Volume 7, Issue 3, March 2025.
OxSpred, an eXtreme‐Gradient‐Boosting‐‐based supervised learning model, accurately annotates oxidative stress in innate immune cells at the single‐cell level, providing interpretable embeddings with significant biological relevance. This innovative tool revolutionizes the understanding of innate immune cell functions during inflammation and enhances ...
Po‐Yuan Chen, Tai‐Ming Ko
wiley   +1 more source

A deep learning-based score to evaluate multiple sequence alignments. [PDF]

Mol Biol Evol
Serok N, Polonsky K, Ashkenazy H, Mayrose I, Thorne JL, Pupko T.   +5 more
europepmc   +1 more source