Results 221 to 230 of about 234,296 (253)
Some of the next articles are maybe not open access.
Molecular Docking in Formulation and Development
Current Drug Discovery Technologies, 2019Background:In pharmaceutical research drug discovery and development process is timeconsuming and expensive. In many cases, it produces incompetent results due to the failure of in vitro and in vivo conventional approaches. Before any new drug is placed in the market it must undergo rigorous testing to get FDA approval.
Tejinder, Kaur +3 more
openaire +2 more sources
Molecular Recognition and Docking Algorithms
Annual Review of Biophysics and Biomolecular Structure, 2003▪ Abstract Molecular docking is an invaluable tool in modern drug discovery. This review focuses on methodological developments relevant to the field of molecular docking. The forces important in molecular recognition are reviewed and followed by a discussion of how different scoring functions account for these forces.
Natasja, Brooijmans, Irwin D, Kuntz
openaire +2 more sources
Parallelization of Molecular Docking: A Review
Current Topics in Medicinal Chemistry, 2018Molecular docking, as one of the widely used virtual screening methods, aims to predict the binding-conformations of small molecule ligands to the appropriate target binding site. Because of the computational complexity and the arrival of the big data era, molecular docking requests High- Performance Computing (HPC) to improve its performance and ...
Dong, Dong +3 more
openaire +2 more sources
Molecular Docking to Flexible Targets
2014It is widely accepted that protein receptors exist as an ensemble of conformations in solution. How best to incorporate receptor flexibility into virtual screening protocols used for drug discovery remains a significant challenge. Here, stepwise methodologies are described to generate and select relevant protein conformations for virtual screening in ...
Jesper, Sørensen +4 more
openaire +2 more sources
Integrating Molecular Docking and Molecular Dynamics Simulations
Methods in Molecular Biology, 2019Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna Helene Santos +2 more
exaly +3 more sources
Swarm intelligence for molecular docking
International Journal of Modelling, Identification and Control, 2013Molecular docking plays an important role in the quest for potential drug candidates, which is an extremely complex high-dimensional optimisation problem. Swarm intelligence comes from swarming behaviours of groups of organisms, which can form a powerful collective intelligence to solve complex problems through the interaction mechanism among ...
Yu Liu 0035 +3 more
openaire +2 more sources
Molecular Docking Simulations with ArgusLab
2019Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab
Gabriela, Bitencourt-Ferreira +1 more
openaire +2 more sources
NMR‐Assisted Molecular Docking Methodologies
Molecular Informatics, 2015AbstractNuclear magnetic resonance (NMR) spectroscopy and molecular docking are regularly being employed as helpful tools of drug discovery research. Molecular docking is an extremely rapid method to evaluate possible binders from a large chemical library in a fast and cheap manner.
STURLESE, MATTIA +2 more
openaire +3 more sources
A Formal Approach to Molecular Docking
2006Drugs are small molecules designed to regulate the activity of specific biological receptors. Design new drugs is long and expensive, because modifying the behavior of a receptor may have unpredicted side effects. Two paradigms aim to speed up the drug discovery process: molecular docking estimates if two molecules can bind, to predict unwanted ...
openaire +1 more source