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Molecular docking: a powerful approach for structure-based drug discovery
Molecular docking has become an increasingly important tool for drug discovery. In this
review, we present a brief introduction of the available molecular docking methods, and their …
review, we present a brief introduction of the available molecular docking methods, and their …
Relevance of molecular docking studies in drug designing
Molecular Docking is used to positioning the computer-generated 3D structure of small
ligands into a receptor structure in a variety of orientations, conformations and positions …
ligands into a receptor structure in a variety of orientations, conformations and positions …
Molecular similarity: a key technique in molecular informatics
Molecular Informatics utilises many ideas and concepts to find relationships between
molecules. The concept of similarity, where molecules may be grouped according to their …
molecules. The concept of similarity, where molecules may be grouped according to their …
Deep learning in structural bioinformatics: current applications and future perspectives
In this review article, we explore the transformative impact of deep learning (DL) on
structural bioinformatics, emphasizing its pivotal role in a scientific revolution driven by …
structural bioinformatics, emphasizing its pivotal role in a scientific revolution driven by …
Insights into the mode of inhibition of human mitochondrial monoamine oxidase B from high-resolution crystal structures
Monoamine oxidase B (MAO-B) is an outer mitochondrial membrane-bound enzyme that
catalyzes the oxidative deamination of arylalkylamine neurotransmitters and has been a …
catalyzes the oxidative deamination of arylalkylamine neurotransmitters and has been a …
Recent progress in development of dopamine receptor subtype-selective agents: potential therapeutics for neurological and psychiatric disorders
Dopamine (DA) is a critical neurotransmitter in the mammalian central nervous system
(CNS). The cerebral dopaminergic system is implicated in the pathophysiology of several …
(CNS). The cerebral dopaminergic system is implicated in the pathophysiology of several …
Protein flexibility and drug design: how to hit a moving target
The most advanced methods for computer-aided drug design and database mining
incorporate protein flexibility. Such techniques are not only needed to obtain proper results; …
incorporate protein flexibility. Such techniques are not only needed to obtain proper results; …
Computational approaches to identifying and characterizing protein binding sites for ligand design
Given the three‐dimensional structure of a protein, how can one find the sites where other
molecules might bind to it? Do these sites have the properties necessary for high affinity …
molecules might bind to it? Do these sites have the properties necessary for high affinity …
Protein flexibility in docking and surface map**
Structure-based drug design has become an essential tool for rapid lead discovery and
optimization. As available structural information has increased, researchers have become …
optimization. As available structural information has increased, researchers have become …
Chemometrics
This review, the seventeenth of this series and the fifteenth with the title of Chemometrics,
covers the most significant developments in the field from January 2006 through December …
covers the most significant developments in the field from January 2006 through December …