Results 81 to 90 of about 279,921 (297)
Molecules, 2022 Molecular docking is a key method for structure-based drug design used to predict the conformations assumed by small drug-like ligands when bound to their target.
Jacopo Carbone +4 more
doaj +1 more source
Receptor–ligand molecular docking [PDF]
Biophysical Reviews, 2013 Docking methodology aims to predict the experimental binding modes and affinities of small molecules within the binding site of particular receptor targets and is currently used as a standard computational tool in drug design for lead compound optimisation and in virtual screening studies to find novel biologically active molecules.
Isabella A, Guedes +2 more
openaire +2 more sources
Molecular Oncology, EarlyView.Here, we demonstrate that HS1BP3 interacts with Cortactin through a proline‐rich region (PRR3.1) and show that this interaction, and HS1BP3 itself, promote cancer cell proliferation and invasion. Inhibition of this interaction leads to build‐up of TKS5 in multivesicular endosomes and altered secretion of CD63 and CD9, providing an explanation for the ...
Arja Arnesen Løchen +9 more
wiley +1 more source
Tunable approximations to control time-to-solution in an HPC molecular docking Mini-App [PDF]
, 2021 The drug discovery process involves several tasks to be performed in vivo, in vitro and in silico. Molecular docking is a task typically performed in silico.
Cherubin, Stefano +9 more
core +1 more source
International Journal of Minor Fruits, Medicinal and Aromatic PlantsAlternanthera philoxeroides (Mart.) Griseb. is traditionally used by tribal communities of Assam, India, for the treatment of headache, gastrointestinal disorders, dysentery, and asthma.
Faruk Alam
doaj +1 more source
Software for molecular docking: a review [PDF]
Biophysical Reviews, 2017 Molecular docking methodology explores the behavior of small molecules in the binding site of a target protein. As more protein structures are determined experimentally using X-ray crystallography or nuclear magnetic resonance (NMR) spectroscopy, molecular docking is increasingly used as a tool in drug discovery.
Nataraj S, Pagadala +2 more
openaire +2 more sources
Interpreting the effects of DNA polymerase variants at the structural level
Molecular Oncology, EarlyView.Using MAVISp and molecular dynamics simulations, we analyzed over 60 000 missense variants in POLE and POLD1 from ClinVar, COSMIC, cBioPortal, and saturation mutagenesis. Identified mechanistic indicators, including stability, binding, and long‐range, enable structural interpretation, providing ACMG‐like evidence for possible reclassification of VUS ...
Matteo Arnaudi +7 more
wiley +1 more source
Molecular Docking Studies of Aromatherapy Oils Against SARS-COV-2 [PDF]
, 2020 Emerging from Wuhan, China in December 2019, the SARS-CoV-2 virus has spread rapidly, prompting an immediate international response to contain the disease.
Hiyas A., Junio +3 more
core +1 more source
JPBI (Jurnal Pendidikan Biologi Indonesia)Blended learning in higher education is evolving to be more personalized, diverse, innovative, student-centered, and high-quality. It presents an opportunity to redesign and enhance curricula.
Hanum Isfaeni +4 more
doaj +1 more source
Molecular Oncology, EarlyView.The novel styrylquinazolinone‐based molecule W1B effectively suppresses glioblastoma by inhibiting IGF1R and EGFR. In high‐glucose microenvironments driving tumor resistance, W1B acts synergistically with the EGFR inhibitor dacomitinib. This combination safely blocks compensatory survival signaling in zebrafish xenograft models. Showcasing promising in
Patryk Rurka +9 more
wiley +1 more source