Results 191 to 200 of about 5,773,364 (265)

Beyond the Score: Fixed-Budget Benchmarking of Virtual Screening Integration Strategies for Decision-Centric Drug Discovery. [PDF]

Int J Mol Sci
Tomarchio EG, Buccheri R, Rescifina A.
europepmc   +1 more source

Sustainable Materials Design With Multi‐Modal Artificial Intelligence

Advanced Science, EarlyView.
Critical mineral scarcity, high embodied carbon, and persistent pollution from materials processing intensify the need for sustainable materials design. This review frames the problem as multi‐objective optimization under heterogeneous, high‐dimensional evidence and highlights multi‐modal AI as an enabling pathway.
Tianyi Xu, Tianshuo Wei, Yan Ge, Bo Peng, Yue Li, Maolin Wang, Peng Wen, Chao Yang, Ye Wei   +8 more
wiley   +1 more source

PLATE-VS: a web server for protein-ligand assay curation and cross-target virtual screening datasets. [PDF]

Nucleic Acids Res
Xu A, Hong Y, Lam JH, Katritch V.
europepmc   +1 more source

Two‐Dimensional Triferroics: From Fundamental Couplings to Multifunctional Applications

Advanced Science, EarlyView.
This graphic summarizes the three main types of currently reported 2D triferroic couplings. From the structural perspective, existing systems can be broadly classified into two categories, which exhibit distinct symmetry features and coupling behaviors. Beyond the lattice difference, a third type involves the interplay among ferroelectricity, magnetism,
Yang Li, Jialin Gong, Zhiqing Li
wiley   +1 more source

Artificial Intelligence- and Machine Learning-Assisted Structure-Based Virtual Screening of Compounds That Target 15PGDH. [PDF]

Pharmaceutics
Ahmad SS, Choi I.
europepmc   +1 more source

Efficient Screening of Organic Singlet Fission Molecules Using Graph Neural Networks

Advanced Science, EarlyView.
A high‐throughput screening framework based on graph neural networks (GNNs) and multi‐level validation facilitates the identification of singlet fission (SF) candidates. By efficiently predicting excitation energies across 20 million molecules, and integrating TDDFT calculations, synthetic accessibility assessments, and GW+BSE calculations, this ...
Li Fu, Longfei Lv, Fan Zhang, Si Zhou, Weiwei Gao, Jijun Zhao   +5 more
wiley   +1 more source

Photonic‐Enabled Energy‐Efficient Transparent Neuromorphic Computing Devices: A Review

Advanced Science, EarlyView.
Transparent photonic neuromorphic computing devices merge optics and brain‐inspired computing to overcome von Neumann bottlenecks with ultrafast, low‐energy processing. By exploiting transparent oxides, 2D materials, phase‐change materials, and hybrid heterostructures, these platforms enable photonic synapses, memory, and logic for see‐through edge ...
Shuvaraj Ghosh, Ki‐bum Lee, Junghyeon Lee, Seunghee Cho, Malkeshkumar Patel, Hangfei Li, Yu Wen, Ye Zhou, Joondong Kim   +8 more
wiley   +1 more source

In Silico Identification of Novel Leads as Potential DPP-IV Inhibitors as Antidiabetic Agents Using Virtual Screening. [PDF]

ACS Omega
Turkar MK, Ahirwar R, Sahu R, Bhadane R, Jain SK, Jain D.   +5 more
europepmc   +1 more source

Construction of Sabatier Volcanoes for CO2 Hydrogenation to C1‐2 Oxygenates Using Data‐Efficient Machine Learning

Advanced Science, EarlyView.
A new data‐efficient framework combining DFT calculations, a neural network model, and automated graph analysis of catalytic reaction networks is proposed and applied to CO2 hydrogenation on transition metal nanoparticles. The analysis shows how efficient C2 oxygenate production requires a balance between CHx formation, C–C coupling, protonation, and ...
Mikhail V. Polynski, Sergey M. Kozlov
wiley   +1 more source

V-SYNTHES2-the next generation tool for structure-based virtual screening of giga-scale chemical spaces. [PDF]

NPJ Drug Discov
Nazarova AL, Sadybekov AV, Sadybekov AA, Protopopov M, Radchenko DS, Moroz YS, Tarkhanova OO, Katritch V.   +7 more
europepmc   +1 more source