On the Integration of Pharmacophore Model and Molecular Docking Method
Journal of Algorithms & Computational Technology, 2011 Structure-based molecular docking has been recognized as the most effective virtual screening technology. Two aspects decide the accuracy of virtual screening result: one is the simulation degree to the interaction of ligands and acceptors, the other is ...
G. Dong, X.J. Deng, J.H. Xiao
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A Selective Pharmacophore Model for β2-Adrenoceptor Agonists
Molecules, 2009 β2-Adrenoceptor selectivity is an important consideration in drug design in order to minimize the possibility of side effects. A selective pharmacophore model was developed based on a series of selective β2-adrenoceptor agonists.
Mao-Sheng Cheng +3 more
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Development and validation of a 3D similarity method for virtual screening [PDF]
, 2013 A predictive 3D similarity workflow approach has been developed using a set of modular Java computer programs that implement algorithms that aim to capture the key components of a 3D similarity search and aim to incorporate methods that address both ...
Butler, Daniel
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Pharmacophore-based ML model to predict ligand selectivity for E3 ligase binders [PDF]
, 2023 E3 ligases are enzymes that play a critical role in ubiquitin-mediated protein degradation and are involved in various cellular processes. Pharmacophore analysis is a useful approach for predicting E3 ligase binding selectivity, which involves ...
Andrea, Zaliani +3 more
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Design of dual ligands using excessive pharmacophore query alignment : from 7th German Conference on Chemoinformatics: 25 CIC-Workshop Goslar, Germany, 6 - 8 November 2011 [PDF]
, 2012 Dual- or multi-target ligands have gained increased attention in the past years due to several advantages, including more simple pharmacokinetic and phamarcodynamic properties compared to a combined application of several drugs.
Achenbach Janosch +26 more
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Pharmacophore mapping: Prediction of BCR–ABL kinase inhibitory activity of α-benzylthio chalcones
Bulletin of Faculty of Pharmacy Cairo University, 2014 In this investigation, 3D pharmacophore modeling studies were performed on a diverse set of 33 α-benzylthio chalcone derivatives that demonstrate anticancer activity by blocking BCR–ABL phosphorylation in leukemic cells.
Richa Bajaj, Vikas Sharma, Vipin Kumar
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Pharmacophore mapping studies on indolizine derivatives as 15-LOX inhibitors
Bulletin of Faculty of Pharmacy Cairo University, 2015 This investigation analyzes the common chemical features for 15-lipoxygenase (15-LOX) inhibitors to develop ligand-based pharmacophore models for lipoxygenase inhibitory activity.
Vikas Sharma, Vipin Kumar
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Identification of novel HIV 1--protease inhibitors: application of ligand and structure based pharmacophore mapping and virtual screening. [PDF]
PLoS ONE, 2012 A combined ligand and structure-based drug design approach provides a synergistic advantage over either methods performed individually. Present work bestows a good assembly of ligand and structure-based pharmacophore generation concept.
Divya Yadav +4 more
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LSD1-Based Reversible Inhibitors Virtual Screening and Binding Mechanism Computational Study
Molecules, 2023 As one of the crucial targets of epigenetics, histone lysine-specific demethylase 1 (LSD1) is significant in the occurrence and development of various tumors.
Zhili Yin +6 more
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Molecules, 2020 A significant percentage of Duchenne muscular dystrophy (DMD) cases are caused by premature termination codon (PTC) mutations in the dystrophin gene, leading to the production of a truncated, non-functional dystrophin polypeptide.
Kate Wang +3 more
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