Results 151 to 160 of about 28,587,314 (277)

GNN-MA: Soft Molecular Alignment with Cross-Graph Attention for Ligand-Based Virtual Screening. [PDF]

Molecules
Liu K, Wei D, Shi R, Zhou Z.
europepmc   +1 more source

Discovery of Potential Chemical Probe as Inhibitors of CXCL12 Using Ligand-Based Virtual Screening and Molecular Dynamic Simulation. [PDF]

Molecules, 2020
Haider S, Barakat A, Ul-Haq Z.
europepmc   +1 more source

Advancing Pregnancy and Pediatric Science through the NIH Transporter Elucidation Network

Clinical Pharmacology &Therapeutics, EarlyView.
Human gestation is characterized by dynamic changes in maternal physiology and maturation of tissue functions before and after birth. The fetus and neonate are highly dependent upon transfer of maternal nutrients via the placenta and lactating mammary gland, which frequently involve selective membrane transporter proteins.
Joanne Wang, Jashvant D Unadkat, Samuel LM Arnold, John K Fallon, Pouria Fattahi, Dan Dongeun Huh, Nicholas Ieronimakis, Edward J Kelly, Svetlana Lutsenko, Robert M Stroud, Jacqueline B Tiley, Jia Yang, Xujia Zhou, Hao Zhu, Rajini Rao, Kathleen M Giacomini, Lauren M Aleksunes   +16 more
wiley   +1 more source

Identification of Novel <i>Trypanosoma cruzi</i> Cysteine Protease Inhibitors via Ligand-Based Virtual Screening of FDA-Approved Drugs with Trypanocidal Activity. [PDF]

Diseases
Vázquez-Jiménez LK, González-González A, Delgado-Maldonado T, Gómez-Escobedo R, Nogueda-Torres B, Martínez-Vázquez AV, Ortiz-Pérez E, Aguirre-Alvarado C, Alcántara-Farfán V, Cordero-Martínez J, Rodríguez-Páez L, Moreno-Rodriguez A, Rivera G.   +12 more
europepmc   +1 more source

Learning the Edit Costs of Graph Edit Distance Applied to Ligand-Based Virtual Screening. [PDF]

Curr Top Med Chem, 2020
Garcia-Hernandez C, Fernández A, Serratosa F.   +2 more
europepmc   +1 more source

In silico analysis of putative interactions identifies fibroblasts as hubs for cell–cell communication during early regeneration of the zebrafish heart

Developmental Dynamics, EarlyView.
Abstract Background The zebrafish heart regenerates upon injury. During injury response, fibroblasts and endothelial cells accumulate at the site of damage, and cardiomyocyte cell cycle reentry allows cardiac muscle regrowth. It is relevant to understand how the different cell types communicate with each other to coordinate regeneration.
João A. S. Carvalho, Prateek Arora, Ines J. Marques, María Galardi‐Castilla, Louk Timmer, Eva van Rooij, Nadia Mercader   +6 more
wiley   +1 more source

Structure- and Ligand-Based Virtual Screening for Identification of Novel TRPV4 Antagonists. [PDF]

Molecules
Saadabadi A, Wilkman L, Rantanen M, Koivisto AP, Salo-Ahen OMH.   +4 more
europepmc   +1 more source

Heterogeneous Single/Dual‐Atom Electrocatalysts in Lithium–Sulfur Batteries

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
This review summarizes recent advances in single‐atom and dual‐atom electrocatalysts for high‐performance lithium–sulfur batteries. The text systematically covers the classification of catalysts by active metal centers, key synthesis methods, in situ characterization for mechanistic insights, and electrocatalytic mechanisms.
Wenbin Li, Ying Xin, Zhaoliang Zhang, Jin Wang   +3 more
wiley   +1 more source

Advancements in Ligand-Based Virtual Screening through the Synergistic Integration of Graph Neural Networks and Expert-Crafted Descriptors. [PDF]

J Chem Inf Model
Liu Y, Moretti R, Wang Y, Dong H, Yan B, Bodenheimer B, Derr T, Meiler J.   +7 more
europepmc   +1 more source

Finite Element Analysis for Li Batteries at the Mesoscale

ENERGY &ENVIRONMENTAL MATERIALS, EarlyView.
Finite element analysis (FEA), through multi‐physics coupling, has been widely employed to calculate mesoscale structures in LIBs that exhibit inherent randomness and disorder (Figure a). It has been extensively applied to the investigation of critical phenomena such as Li dendrite evolution, Li+ concentration gradients, SEI film growth, particle ...
Guanwu Li, Bo Gao, Dong Wang, Weitao Zheng   +3 more
wiley   +1 more source