This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.
Qiaolin Gou, Qun Su, Ji-Ke Wang et al.· Journal of Chemical Informat...· 1 citation
PepPCBench enables a robust evaluation of PFNN-based methods and supports their continued development for peptide-protein structure prediction, and highlights the influence of peptide length, conformational flexibility, and training set similarity on prediction accuracy.
Si-Long Zhai, Huifeng Zhao, Ji-Ke Wang et al.· Journal of Chemical Informat...· 13 citations· ⚡1
CarsiDock-Cov is presented, a new paradigm distinguishing itself as the first deep learning (DL)-guided approach for covalent docking, offering an automated and efficient solution that shows considerable promise for accelerating covalent drug discovery and design.
Chao Shen, Hongyan Du, Xujun Zhang et al.· Acta Pharmaceutica Sinica B· 12 citations
CovalentLab is introduced, an interactive computational platform that integrates ligand-based and warhead-based strategies into a unified workflow for the rational design of covalent ligands and enables the prediction and ranking of nine classes of covalent-binding residues in proteins according to their reactivity.
Xi Xue, Xiangying Liu, Xue Liu et al.· JACS Au· 4 citations· ⚡1
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The Q‐GEM comprises a GNN embedded with the molecular electronic and complete 3D geometrical structural information as well as several well‐designed multiscale SSL tasks, achieving superior absolute molecular conformation prediction and conformational discrimination.
Zhijiang Yang, Liangliang Wang, Tengxin Huang et al.· Advancement of science· 6 citations
This study established a unified model (NRIGN) based on the deep graphic architecture to discriminate agonists and antagonists targeting 26 successful or in-clinical-trial NR targets and achieves an excellent prediction accuracy and is robust enough to be applied in various real-world scenarios.
Kaimo Yang, Dejun Jiang, Qirui Deng et al.· Journal of Chemical Informat...· 2 citations
This study presents ECloudGen, which uses latent diffusion to generate electron clouds from protein pockets and decodes them into molecules, and adopts two-stage training, which expands the chemical space accessible to generative drug design.
Abstract Cyclic peptides represent a highly promising class of biopharmaceutical scaffolds. The screening of cyclic peptides against protein targets can be greatly facilitated using computational approaches, especially molecular docking. However, it remains a crucial challenge to accurately predict protein–cyclic pepti...
A unified benchmarking framework is established that enables systematic evaluation of docking methods across diverse tasks and provides critical insights into the strengths and limitations of current docking strategies, thereby informing future developments in protein-protein docking research.
Linlong Jiang, Ke Zhang, Kai Zhu et al.· Journal of Chemical Informat...· 3 citations
Macrocycle-DB is presented, the most extensive online database dedicated to macrocycles, featuring 45 525 compounds, including 76 approved drugs and 105 clinical candidates that target 2533 proteins.
Advances in elucidating the molecular mechanisms underlying AR conformational regulation are summarized and progress in the structure-based design and development of novel AR antagonists are highlighted, highlighting the power of computation-driven approaches in drug discovery.
Xin Chai, Tingjun Hou, Dan Li· Accounts of Chemical Researc...· 0 citations
NavDB is a specialized and open-access database focusing on VGSC modulators and targets that integrates 8023 curated data records covering 5168 compounds, including small molecules, toxins, drugs, and peptides, along with comprehensive annotations on biological activity, druggability, and structural feature.
Gaoang Wang, Jiahui Yu, Haiyi Chen et al.· Journal of Chemical Informat...· 0 citations
Host Sowbhagya Suresh shares some of the latest news and cutting-edge research from across Microsoft—from understanding the challenges facing coding agents to uncovering how people use AI at work and improving extended-range weather forecasting. The post Microsoft Research Focus – Edition #97 appeared first on Microsoft Research.
MIT News · Artificial Intelligence· news.mit.eduOct 28, 2026
Professor Paris Smaragdis develops computers with superhuman hearing for applications like speech recognition, music understanding, and environmental monitoring.
For decades, a fundamental question about the difficulty of computing in high-dimensional spaces has resisted proof. New research resolves this question, removing a major theoretical obstacle to understanding the efficiency of randomized algorithms used across science and computing. The Kannan–Lovász–Simonovits (KLS) conjecture was proposed in 1995. It asks whether, for a broad class of high-dimensional […] The post Solving a 31-year-old grand challenge in mathematics – the KLS conjecture appear…
MIT News · Artificial Intelligence· news.mit.eduOct 15, 2026
A new computational approach reveals how cells communicate to assemble into tissues. This could accelerate stem cell engineering, improve disease models, and inform therapies.
Microsoft Research Blog· microsoft.comOct 15, 2026
Zero-knowledge proofs can verify computing results without rerunning workloads or exposing sensitive data. Magnetar helps bring them into the mainstream with support for standard programming languages, major speed gains, and quantum-resistant security. The post Proof-based general-purpose computing with Magnetar appeared first on Microsoft Research.
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