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Recent trends and future prospects in computational GPCR drug discovery: from virtual screening to polypharmacology
A Carrieri, VI Perez-Nueno, G Lentini… - Current topics in …, 2013 - ingentaconnect.com
Extending virtual screening approaches to deal with multi-target drug design and
polypharmacology is an increasingly important aspect in drug design. In light of this, the …
polypharmacology is an increasingly important aspect in drug design. In light of this, the …
Docking-based comparative intermolecular contacts analysis as new 3-D QSAR concept for validating docking studies and in silico screening: NMT and GP inhibitors …
The significant role played by docking algorithms in drug discovery combined with their
serious pitfalls prompted us to envisage a novel concept for validating docking solutions …
serious pitfalls prompted us to envisage a novel concept for validating docking solutions …
The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators
Glucokinase (GK) is involved in normal glucose homeostasis and therefore it is a valid target
for drug design and discovery efforts. GK activators (GKAs) have excellent potential as …
for drug design and discovery efforts. GK activators (GKAs) have excellent potential as …
Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors
Heat shock protein (Hsp90α) has been recently implicated in cancer, prompting several
attempts to discover and optimize new Hsp90α inhibitors. Towards this end, we docked 83 …
attempts to discover and optimize new Hsp90α inhibitors. Towards this end, we docked 83 …
Combining docking-based comparative intermolecular contacts analysis and k-nearest neighbor correlation for the discovery of new check point kinase 1 inhibitors
Abstract Check point kinase 1 (Chk1) is an important protein in G2 phase checkpoint arrest
required by cancer cells to maintain cell cycle and to prevent cell death. Therefore, Chk1 …
required by cancer cells to maintain cell cycle and to prevent cell death. Therefore, Chk1 …
Discovery of novel Flt3 inhibitory chemotypes through extensive ligand-based and new structure-based pharmacophore modelling methods
Flt3 is an oncogenic kinase involved in different types of leukemia. It is most prominently
associated with acute myeloid leukemia (AML). Flt3-specific inhibitors have shown …
associated with acute myeloid leukemia (AML). Flt3-specific inhibitors have shown …
Elaborate ligand-based modeling and subsequent synthetic exploration unveil new nanomolar Ca2+/calmodulin-dependent protein kinase II inhibitory leads
Ca2+/calmodulin-dependent protein kinase II (CaMKII) has been recently implicated in
cardiovascular diseases and hypertension prompting several attempts to discover and …
cardiovascular diseases and hypertension prompting several attempts to discover and …
Ligand-based modelling followed by synthetic exploration unveil novel glycogen phosphorylase inhibitory leads
Glycogen phosphorylase (GP) is a valid anti-diabetic target. Accordingly, we applied a drug
discovery workflow to unveil novel inhibitory GP leads via combining pharmacophore …
discovery workflow to unveil novel inhibitory GP leads via combining pharmacophore …
Homology modeling of human kynurenine aminotransferase III and observations on inhibitor binding using molecular docking
A Nematollahi, WB Church, NA Nadvi… - … System Agents in …, 2014 - ingentaconnect.com
Kynurenine aminotransferase (KAT) isozymes are responsible for catalyzing the conversion
of kynurenine (KYN) to kynurenic acid (KYNA), which is considered to play a key role in …
of kynurenine (KYN) to kynurenic acid (KYNA), which is considered to play a key role in …
[HTML][HTML] Profiling the Interaction Mechanism of Quinoline/Quinazoline Derivatives as MCHR1 Antagonists: An in Silico Method
M Wu, Y Li, X Fu, J Wang, S Zhang, L Yang - International journal of …, 2014 - mdpi.com
Melanin concentrating hormone receptor 1 (MCHR1), a crucial regulator of energy
homeostasis involved in the control of feeding and energy metabolism, is a promising target …
homeostasis involved in the control of feeding and energy metabolism, is a promising target …