Results 11 to 20 of about 398,762 (332)
Molecular Docking of Aromatase Inhibitors [PDF]
Molecules, 2011 Aromatase is an enzyme that plays a critical role in the development of estrogen receptor positive breast cancer. As aromatase catalyzes the aromatization of androstenedione to estrone, a naturally occurring estrogen, it is a promising drug target for ...
Virapong Prachayasittikul +3 more
doaj +2 more sources
Benchmarking of different molecular docking methods for protein-peptide docking
BMC Bioinformatics, 2019 Background Molecular docking studies on protein-peptide interactions are a challenging and time-consuming task because peptides are generally more flexible than proteins and tend to adopt numerous conformations.
Piyush Agrawal +5 more
doaj +3 more sources
Multipose Binding in Molecular Docking [PDF]
International Journal of Molecular Sciences, 2014 Molecular docking has been extensively applied in virtual screening of small molecule libraries for lead identification and optimization. A necessary prerequisite for successful differentiation between active and non-active ligands is the accurate prediction of their binding affinities in the complex by use of docking scoring functions.
Kalina Atkovska +3 more
openaire +4 more sources
PARADOCKS – a framework for molecular docking [PDF]
Journal of Cheminformatics, 2011 The prediction of possible binding geometries as well as ranking of putative protein-ligand complexes according their binding affinities is the intention of so called molecular docking approaches. To evaluate complexes against each other, scoring functions are required. In recent years knowledge-based scoring functions have been evolved.
Rene Meier +2 more
openaire +3 more sources
International Research Journal of Pure and Applied Chemistry, 2021 Molecular docking is computational modeling of structure complexes formed by two or more interacting molecule. The goal of molecular docking is prediction of three dimensional structure of interest. Molecular docking software mostly used in drug improvement.
Otari Kishor Vasant +4 more
openaire +3 more sources
Progress in molecular docking [PDF]
Quantitative Biology, 2019 BackgroundIn recent years, since the molecular docking technique can greatly improve the efficiency and reduce the research cost, it has become a key tool in computer‐assisted drug design to predict the binding affinity and analyze the interactive mode.ResultsThis study introduces the key principles, procedures and the widely‐used applications for ...
Le Zhang, Jiyu Fan, Ailing Fu
openaire +2 more sources
Whey-derived peptides interactions with ACE by molecular docking as a potential predictive tool of natural ACE inhibitors [PDF]
, 2020 Several milk/whey derived peptides possess high in vitro angiotensin I-converting enzyme (ACE) inhibitory activity. However, in some cases, poor correlation between the in vitro ACE inhibitory activity and the in vivo antihypertensive activity has been ...
Chamata, Yara +2 more
core +1 more source
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
A New Multi-Objective Approach for Molecular Docking Based on RMSD and Binding Energy [PDF]
, 2016 Ligand-protein docking is an optimization problem based on predicting the position of a ligand with the lowest binding energy in the active site of the receptor.
Aldana-Montes, Jose Francisco +4 more
core +1 more source
Journal of Molecular Docking, 2021 Corona Virus Disease 2019 (COVID-19) is a new strain of coronavirus called SARS-CoV-2, which was identified in Wuhan, China, in December 2019. The rapid transmission of COVID-19 from human to human forced researchers to find a potent drug by setting ...
Baiq Ressa Puspita Rizma +2 more
doaj +1 more source