Protein-inclusive single-cell multimodal profiling has emerged as a transformative strategy for resolving cellular heterogeneity by jointly measuring proteins and complementary molecular features in the same cells. The resulting protein-inclusive datasets are increasingly used to characterize cellular states, construct...
Artificial intelligence (AI) is increasingly permeating the drug development pipeline. Numerous algorithms for accelerating this multi-stage and multi-task process have been constructed, which depends heavily on expert design and labor-intensive task-specific optimization. Given that AI-driven acceleration of drug deve...
Zhi-Meng Zhou, Yang Nan, Min-Jie Mou et al.· bioRxiv· 0 citations
CCSite is presented, a protein language model-based framework for discovering covalently ligandable cysteines from protein sequences that uniquely integrates low-rank adaptation of ESM Cambrian with a cysteine-centered encoder-decoder module to capture local microenvironment features and long-range contextual informati...
Yan-Lin Ren, Min-Jie Mou, Yi-Miao Zhu et al.· Journal of Medicinal Chemist...· 0 citations
The Comprehensive VS Platform with AI Engine (CVSP-AIE) for drug discovery from compound libraries integrates three AI models: KarmaDock, a fast docking model that directly updates atomic coordinates; CarsiDock, an accurate docking model that predicts protein-ligand distances and reconstructs binding poses; and RTMScor...
