Pharmacophore based drug design approach as a practical process in drug discovery
Q Gao, L Yang, Y Zhu - Current computer-aided drug design, 2010 - ingentaconnect.com
This review summarizes the background and updated progress of pharmacophore based
drug design and provides the fundamental approach strategies on both structure based and …
drug design and provides the fundamental approach strategies on both structure based and …
Drug discovery and protein tyrosine phosphatases
MAT Blaskovich - Current medicinal chemistry, 2009 - ingentaconnect.com
Protein tyrosine phosphatases (PTPs) play a critical role in physiological signaling pathways
by controlling the level of tyrosine phosphorylation. The past decade has seen a vast …
by controlling the level of tyrosine phosphorylation. The past decade has seen a vast …
Discovery of new potent human protein tyrosine phosphatase inhibitors via pharmacophore and QSAR analysis followed by in silico screening
A pharmacophoric model was developed for human protein tyrosine phosphatase 1B (h-
PTP 1B) inhibitors utilizing the HipHop-REFINE module of CATALYST software …
PTP 1B) inhibitors utilizing the HipHop-REFINE module of CATALYST software …
Discovery of new STAT3 inhibitors as anticancer agents using ligand-receptor contact fingerprints and docking-augmented machine learning
STAT3 belongs to a family of seven vital transcription factors. High levels of STAT3 are
detected in several types of cancer. Hence, STAT3 inhibition is considered a promising …
detected in several types of cancer. Hence, STAT3 inhibition is considered a promising …
Discovery of new potent lysine specific histone demythelase-1 inhibitors (LSD-1) using structure based and ligand based molecular modelling and machine learning
Lysine-specific histone demethylase 1 (LSD-1) is an epigenetic enzyme that oxidatively
cleaves methyl groups from monomethyl and dimethyl Lys4 of histone H3 and is highly …
cleaves methyl groups from monomethyl and dimethyl Lys4 of histone H3 and is highly …
[HTML][HTML] Docking-generated multiple ligand poses for bootstrapping bioactivity classifying Machine Learning: Repurposing covalent inhibitors for COVID-19-related …
In the present work we introduce the use of multiple docked poses for bootstrapping
machine learning-based QSAR modelling. Ligand-receptor contact fingerprints are …
machine learning-based QSAR modelling. Ligand-receptor contact fingerprints are …
Structure-based discovery and bioactivity evaluation of novel aurora-A kinase inhibitors as anticancer agents via docking-based comparative intermolecular contacts …
MS Hijjawi, RF Abutayeh, MO Taha - Molecules, 2020 - mdpi.com
Aurora-A kinase plays a central role in mitosis, where aberrant activation contributes to
cancer by promoting cell cycle progression, genomic instability, epithelial-mesenchymal …
cancer by promoting cell cycle progression, genomic instability, epithelial-mesenchymal …
Augmenting bioactivity by docking‐generated multiple ligand poses to enhance machine learning and pharmacophore modelling: discovery of new TTK inhibitors as …
Dual specificity protein kinase threonine/Tyrosine kinase (TTK) is one of the mitotic kinases.
High levels of TTK are detected in several types of cancer. Hence, TTK inhibition is …
High levels of TTK are detected in several types of cancer. Hence, TTK inhibition is …
Berberine potently inhibits protein tyrosine phosphatase 1B: investigation by docking simulation and experimental validation
Berberine was investigated as an inhibitor of human protein tyrosine phosphatase 1B (h-
PTP 1B) in an attempt to explain its anti-hyperglycemic activitiy. The investigation included …
PTP 1B) in an attempt to explain its anti-hyperglycemic activitiy. The investigation included …
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 …