Accurate prediction of mutation-induced protein stability responses, including changes in folding free energy and melting temperature, is critical for protein engineering. Existing models represent these related but non-equivalent measurements separately and often focus on single mutations. Here we present OmegaTherm,...
The resources and modeling advances supporting AI virtual cells' value for mechanism-of-action analysis, efficacy, safety, resistance, and combination studies are reviewed, and evidence requirements for pharmacological use are defined.
Shi-Hang Wang, Yang Zhang, Dong Wang et al.· TIPS - Trends in Pharmacolog...· 0 citations
CoBind is presented, a multitask deep learning framework that jointly predicts RNA–compound interactions and nucleotide-level binding-site probabilities within a unified architecture and provides complementary nucleotide-level binding-site localization, supporting a site-aware view of RNA–ligand recognition under distr...
Shi-Hang Wang, Lin Wang, Wei Zhao et al.· Journal of Medicinal Chemist...· 0 citations
A context-aware foundation model of bulk transcriptomics for interpretable analysis of transcriptional dynamics and treatment response in AML, which establishes the model as a powerful framework to extract useful information from bulk transcriptomics data and has potential applications in precision medicine by connecti...
Yi-Bo Chai, Yang Li, Jianbiao Zhou et al.· Cancer Research· 0 citations
By merging chemical heuristics with physical laws, DrugRPG effectively addresses the hallucination crisis, shifting generative SBDD from scoring-oriented optimization toward high-fidelity, realistic lead discovery.
