Autonomous AI‐Driven Design for Skin Product Formulations
Advanced Intelligent Discovery, EarlyView.This review presents a comprehensive closed‐loop framework for autonomous skin product formulation design. By integrating artificial intelligence‐driven experiment selection with automated multi‐tiered assays, the approach shifts development from trial‐and‐error to intelligent optimisation.
Yu Zhang +5 more
wiley +1 more source
In Silico Design and Validation of a Novel HPPD-Inhibiting Herbicide Candidate Based on Benzofuran and Arylthioacetic Acid Scaffolds. [PDF]
Chem BiodiversCapucho LR, Cunha EFF, Freitas MP.
europepmc +1 more source
When Biology Meets Medicine: A Perspective on Foundation Models
Advanced Intelligent Discovery, EarlyView.Artificial intelligence, and foundation models in particular, are transforming life sciences and medicine. This perspective reviews biological and medical foundation models across scales, highlighting key challenges in data availability, model evaluation, and architectural design.
Kunying Niu +3 more
wiley +1 more source
Combinatorial QM and MD in silico design of natural product-based DHFR inhibitors. [PDF]
Sci RepKalhor S, Shapouri AM, Fattahi A.
europepmc +1 more source
AI‐Driven Cancer Multi‐Omics: A Review From the Data Pipeline Perspective
Advanced Intelligent Discovery, EarlyView.The exponential growth of cancer multi‐omics data brings opportunities and challenges for precision oncology. This review systematically examines AI's role in addressing these challenges, covering generative models, integration architectures, Explainable AI for clinical trust, clinical applications, and key directions for clinical translation.
Shilong Liu, Shunxiang Li, Kun Qian
wiley +1 more source
In Silico Design and Computational Elucidation of Hypothetical Resveratrol-Curcumin Hybrids as Potential Cancer Pathway Modulators. [PDF]
Pharmaceuticals (Basel)Sazlı N, Karataş D.
europepmc +1 more source
AS‐pHopt: An Optimal pH Prediction Model Enhanced by Active Site of Enzymes
Advanced Intelligent Discovery, EarlyView.To address the low accuracy of enzyme optimal pH (pHopt) prediction, this study develops active site‐based pHopt (AS‐pHopt), a prediction model enhanced by active site information and pseudo‐label prediction. Integrating key structural and physicochemical features affecting enzyme pHopt, AS‐pHopt uses Evolutionary Scale Modeling (ESM)‐2 with active ...
Wenxiang Song +6 more
wiley +1 more source
Advanced Intelligent Discovery, EarlyView.Materials informatics and autonomous experimentation are transforming the discovery of organic molecular crystals. This review presents an integrated molecule–crystal–function–optimization workflow combining machine learning, crystal structure prediction, and Bayesian optimization with robotic platforms.
Takuya Taniguchi +2 more
wiley +1 more source
In silico design and validation of a Plasmodium falciparum multi-epitope diagnostic antigen (PfMEDA1) for the diagnosis of falciparum malaria. [PDF]
BMC Infect DisMoyeh MN +11 more
europepmc +1 more source