Results 101 to 110 of about 28,587,314 (277)
Advanced Science, EarlyView.A deep‐learning‐designed binder is fused to a combinatorial degron to create a binder‐degron chimera (bdC) that recruits the CUL2‐RING ubiquitin ligase complex. Encapsulation in a prostate‐cancer‐targeted, CD47‐camouflaged nanocarrier enables tumor‐specific in situ bdC expression, triggering GPX4 degradation and ferroptosis, thereby establishing a ...
Si‐Han Zhang +8 more
wiley +1 more source
Discovery of New AKT1 Inhibitors by Combination of In silico Structure Based Virtual Screening Approaches and Biological Evaluations [PDF]
, 2019 AKT1 is emerging as a useful target for treating cancer. Herein, we discovered a new set of ligands that inhibit the AKT1, as shown by in vitro binding and cell line studies, using a newly designed virtual screening protocol that combines structure-based
Denisse A., Gutierrez +3 more
core +1 more source
Advanced Science, EarlyView.Statistical models for the prediction of the energy profile of H2 activation by silylenes and germylenes were developed. A simple model based on increments of the elements in α‐position enabled robust energy prediction, extrapolation to new structures, and transferability to new tetrylenes and substrates.
Michelle Kleinhaus +4 more
wiley +1 more source
Virtual Ligand Screening for Structure-based Drug Design: Approaches and Progress [PDF]
Bioautomation, 2007 Recent progress in human genomics and proteomics has significantly increased the number of macromolecular targets potentially involved in drug discovery campaigns.
Olivier Sperandio +2 more
doaj
Discovery of High-Affinity Amyloid Ligands Using a Ligand-Based Virtual Screening Pipeline. [PDF]
J Am Chem Soc, 2023 Chisholm TS, Mackey M, Hunter CA.
europepmc +1 more source
qcGEM: A Graph‐Based Molecular Representation With Quantum Chemistry Awareness
Advanced Science, EarlyView.In this work, we introduce qcGEM, a quantum‐chemistry‐aware graph‐based embedding of molecules that incorporates physical priors into molecular representation learning. Through a specially designed model architecture to adequately process quantum chemistry information as well as three‐dimensional molecular geometry, qcGEM provides a compact, physics ...
Haoyu Wang +3 more
wiley +1 more source
Modifying Electrochemical Doping in Light‐Emitting Electrochemical Cells With Gold Nanoparticles
Advanced Science, EarlyView.This study shows that gold nanoparticles placed at an electrode can control how electrochemical doping occurs in organic electronic devices. Particularly, in light‐emitting electrochemical cells, by shifting the light‐emitting region, device efficiency is improved without altering the emissive material. This approach provides a simple and effective way
Ajay K. Poonia +10 more
wiley +1 more source
An Integrated Artificial Intelligence Framework for Nanomedicine Engineering
Advanced Science, EarlyView.This review outlines a closed‐loop AI ecosystem for nanomedicine engineering. By synergizing multimodal data harmonization, objective‐driven AI architectures, and automated high‐throughput validation, this “Design‐Make‐Test‐Analyze” (DMTA) workflow transforms traditional heuristic formulation into a predictive, self‐optimizing paradigm, accelerating ...
Meichen Dong +10 more
wiley +1 more source
Advanced Science, EarlyView.By integrating knowledge‐augmented artificial intelligence with an oxygen‐supplemented 3D screening platform, a synergistic interaction between berberine and enzalutamide is identified. The framework integrates compound mechanisms of action with disease‐relevant signaling context to prioritize candidate combinations and generate testable pathway‐based ...
Chih‐Hui Lo +15 more
wiley +1 more source
Employing Molecular Conformations for Ligand-Based Virtual Screening with Equivariant Graph Neural Network and Deep Multiple Instance Learning. [PDF]
Molecules, 2023 Gu Y, Li J, Kang H, Zhang B, Zheng S.
europepmc +1 more source