Results 231 to 240 of about 446,524 (307)

Graph Neural Networks Model Based on Atomic Hybridization for Predicting Drug Targets. [PDF]

J Chem Inf Model
Mohamed A, Galal N, Brooks BR, Amin M.
europepmc   +1 more source

Using graph-based structural signatures and machine learning algorithms for molecular docking assessment of histone deacetylases and small ligands

A.G. Cioletti, Rafael Pereira Lemos, Lucas Moraes dos Santos, Diego Mariano, Raquel C. de Melo-Minardi   +4 more
openalex   +2 more sources

Bio‐Orthogonally Crosslinked Supramolecular Polymer Bottlebrush Hydrogels for Long‐Term 3D Cell Culture

Advanced Functional Materials, EarlyView.
Fibrous benzenetrispeptide (BTP) hydrogels, fabricated via strain‐promoted azide‐alkyne cycloaddition (SPAAC) crosslinking, form robust, bioinert networks. These hydrogels can support 3D cell culture, where cell viability and colony growth depend on the fiber content.
Ceren C. Pihlamagi, David Pretzel, Peer Nölte, Kourosh Rezaei, Ulrich S. Schubert, Johannes C. Brendel   +5 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

Predicting Atomic Charges in MOFs by Topological Charge Equilibration

Advanced Functional Materials, EarlyView.
An atomic charge prediction method is presented that is able to accurately reproduce ab‐initio‐derived reference charges for a large number of metal–organic frameworks. Based on a topological charge equilibration scheme, static charges that fulfill overall neutrality are quickly generated.
Babak Farhadi Jahromi, Sumukh Shankar Sharadaprasad, Rochus Schmid   +2 more
wiley   +1 more source

Comparative Evaluation of Deep Learning Graph Neural Networks and Classical Machine Learning Models for Predicting Heats of Combustion as a Key Hazard Indicator under GHS/CLP Standards. [PDF]

ACS Omega
Nnyigide OS, Byeon H, Okpete UE.
europepmc   +1 more source

Improving Molecular Property Prediction with Degree-Bounded Graph Neural Networks

Ramezani, Sajad
openalex   +1 more source

Cardiac‐Derived ECM Microspheres for Enhanced hiPSC‐CMs Maturation

Advanced Functional Materials, EarlyView.
Cardiac extracellular matrix microspheres derived from decellularized porcine heart provide a biomimetic 3D microenvironment for human induced pluripotent stem cell–derived cardiomyocytes (hiPSC‐CMs). This platform supports short‐ and long‐term culture, enhances structural organization, and promotes electrophysiological and functional maturation of ...
Jiazhu Xu, Joel Aboagye, Marcella Edwards, Nick Rogozinski, Yufeng Wen, Angello Huerta Gomez, Zui Pan, Ge Zhang, Huaxiao Yang, Yi Hong   +9 more
wiley   +1 more source

A Contrastive-Learning-Based Pre-Training Framework for Optical Property Prediction of Low-Data Rhodamines with Interpretable Multitask Graph Neural Networks. [PDF]

Molecules
Qiu J, Wu Y, Zhang H, Li M, Pu X, Guo Y.
europepmc   +1 more source