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
CAMF (Chirality- and Activity-cliff-aware Multimodal Framework), a task-adaptive framework that models SSPs through selective integration of complementary molecular evidence, reveals that modality relevance is strongly task-dependent, with descriptors and 3D geometry becoming especially important in non-smooth property...
Shaolong Lin, Si-Long Zhai, Shi-Hang Wang et al.· Chemical Science· 0 citations
TPS-Flow is presented, a physics-guided flow-based generative framework for end point-conditioned conformational path sampling between predefined protein states (not equilibrium ensembles), thereby bridging atomistic simulation and deep generative modeling of protein transition paths.
Kai Xu, Likun Zhao, Yanan Tian et al.· Journal of Chemical Informat...· 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...
Shihang Wang, Lin Wang, Wei Zhao et al.· Journal of Medicinal Chemist...· 0 citations
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