Results 231 to 240 of about 5,773,364 (265)

Integrated Virtual Screening and Molecular Electrostatic Surface Potential Descriptors for Predicting BACE1 Inhibitor Interactions in Alzheimer's Disease. [PDF]

ACS Omega
Alvarez-Ginarte Y, López R, García de la Vega JM, De Ema I, Alpízar-Pedraza D.   +4 more
europepmc   +1 more source

Fusing Direct and Indirect Measurements Through Multi‐Fidelity Learning For Accelerated Electrocaloric Materials Discovery

Advanced Science, EarlyView.
A multi‐fidelity framework integrates sparse direct and abundant indirect electrocaloric measurements. Multi‐objective active learning accelerates BaTiO3‐based electrocaloric materials discovery at –70∘C$^{\circ }{\rm C}$. A diffuse transition enables an electrocaloric strength of 0.06×$\times$10−6 Km/V at –70℃ with an operational temperature span of ...
Bo Wang, Pengfei Dang, Yuan Tian, Zhengwang He, Wei Gu, Lixue Zhang, Turab Lookman, Yumei Zhou, Dezhen Xue   +8 more
wiley   +1 more source

Elucidating the molecular basis of ATP synthase inhibition: A virtual screening framework for next-gen selective acaricides. [PDF]

Sci Adv
Xu L, Chen J, Cheng J, Zhao M, Wen X, Xu Y, Xu Z, Luo Y, Feng K, He L.   +9 more
europepmc   +1 more source

Multi‐Omics Integration Identifies a CDH3‐Associated Malignant Epithelial State and Immunosuppressive Niche to Predict Prognosis in Thymic Epithelial Tumors

Advanced Science, EarlyView.
Single‐cell, spatial, molecular, and pathology analyses identify a CDH3‐associated malignant epithelial state in thymic epithelial tumors. This state links stem‐like and EMT programs to M2 macrophage–rich immunosuppressive niches, genomic instability, poor survival, and drug vulnerability.
Yuntao Feng, Jingyu Chen, Lang Xia, Tao Wang, Yuzhou Wang, Lei Zhang, Guofang Zhao, Long Xu, Juemin Yu, Yunlang She, Junqi Wu, Yue Zhao, Chang Chen, Deping Zhao   +13 more
wiley   +1 more source

MLGT: A multimodal graph attention network for virtual screening of anti-Uveitis drugs. [PDF]

PLoS One
Sun Y, Qin Y, Chen W.
europepmc   +1 more source

Identification of Isoliensinine as a Novel CCR5 Inhibitor for the Prevention of Skeletal Muscle Atrophy Through Virtual Screening and Experimental Validation. [PDF]

Molecules
Qu T, Chen Y, Zhang Y, Wang Y, Li Y, Sun Y.   +5 more
europepmc   +1 more source

Toward High-Throughput Virtual Screening via Quasi-Adiabatic Quantum Geometry Optimization Workflow. [PDF]

J Chem Theory Comput
Masci LU, Tarocco F, Bonanni D, Barbieri M, Rizzo S, Beccari AR, Guidoni L.   +6 more
europepmc   +1 more source

Computer-Aided Drug Design for Type 2 Diabetes-Related Enzymes: SILCS-Based Fragment Mapping, Pharmacophore Modeling, and Virtual Screening. [PDF]

J Chem Inf Model
Mohammadi E, Lemkul JA.
europepmc   +1 more source