Results 71 to 80 of about 279,921 (297)
Extending Molecular Docking Desktop Applications with Cloud Computing Support and Analysis of Results [PDF]
, 2019 Structure-based virtual screening simulations, which are often used in drug discovery, can be very computationally demanding. This is why user-friendly domain-specific web or desktop applications that enable running simulations on powerful computing ...
Kiss, T. +3 more
core +1 more source
Scientific Reports, 2023 Molecular docking is a computational technique that predicts the binding affinity of ligands to receptor proteins. Although it has potential uses in nutraceutical research, it has developed into a formidable tool for drug development.
P. C. Agu +7 more
doaj +1 more source
Ligand solvation in molecular docking [PDF]
Proteins: Structure, Function, and Genetics, 1999 Solvation plays an important role in ligand-protein association and has a strong impact on comparisons of binding energies for dissimilar molecules. When databases of such molecules are screened for complementarity to receptors of known structure, as often occurs in structure-based inhibitor discovery, failure to consider ligand solvation often leads ...
B K, Shoichet, A R, Leach, I D, Kuntz
openaire +2 more sources
FEBS Letters, EarlyView.The mycobacterial CIII‐CIV respiratory supercomplex is an obligate assembly, encompassing several subunits of unknown functions. We have characterized the intracellular subunit AscF, and show that it is unlikely to be a sensor for metals or nucleotides, but is required for growth on nonfermentable energy sources, and likely works as an adapter for ...
Eni Rile +8 more
wiley +1 more source
PKD1 3D Structure Model and Docking Studies for New PKD Inhibitors [PDF]
, 2013 Protein kinase Ds (PKDs) are diacylglycerol (DAG)-regulated serine/threonine protein kinases. In intact cells, PKDs are key mediators in cellular processes pertaining to multiple diseases, including cancer, heart diseases, angiogenesis and immune ...
Xu, Qi
core
Molecular Docking in Drug Discovery: Techniques, Applications, and Advancements [PDF]
Objective: The primary objective of this study is to conduct a comprehensive review of the significance of molecular docking in the field of drug discovery.
Ihosvany, Camps, Cinthia, Aguiar
core +1 more source
An accurate and universal protein-small molecule batch docking solution using Autodock Vina
Results in Engineering, 2023 As an important theoretical computation method in computer-aided drug design, molecular docking has significantly shifted the paradigm of drug discovery.
Xinhao Che, Qilei Liu, Lei Zhang
doaj +1 more source
Somatic mutational landscape in von Hippel–Lindau familial hemangioblastoma
Molecular Oncology, EarlyView.The causes of central nervous system (CNS) hemangioblastoma in Von Hippel–Lindau (vHL) disease are unclear. We used Whole Exome Sequencing (WES) on familial hemangioblastoma to investigate events that underlie tumor development. Our findings suggest that VHL loss creates a permissive environment for tumor formation, while additional alterations ...
Maja Dembic +5 more
wiley +1 more source
QCSPScore: a new scoring function for driving protein-ligand docking with quantitative chemical shifts perturbations [PDF]
, 2010 Through the use of information about the biological target structure, the optimization of potential drugs can be improved. In this work I have developed a procedure that uses the quantitative change in the chemical perturbations (CSP) in the protein from
González Ruiz, Domingo
core
GNINA 1.3: the next increment in molecular docking with deep learning
Journal of CheminformaticsComputer-aided drug design has the potential to significantly reduce the astronomical costs of drug development, and molecular docking plays a prominent role in this process.
Andrew T. McNutt +4 more
doaj +1 more source