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Drug Strategies Targeting CYP51 in Neglected Tropical Diseases
2014
Chemical Reviews
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KGaA, Weinheim).
4. 3 . 3 High-Throughput Hit Identification 4.3.1. Phenotypic Screens.
Figure 8 . 8 Figure 8. Substrate binding controversy in CYP51. ...
Although the electronic properties of the nitrogen atoms in the heterocyclic rings differ significantly, no bias for any particular Fe-coordinating group was observed in a targetbased high-throughput screen ...
doi:10.1021/cr5003134
pmid:25337991
pmcid:PMC4254036
fatcat:2cwqtkyhuvcddkujhol5wty5pe
In Silico Approaches to Mechanistic and Predictive Toxicology: An Introduction to Bioinformatics for Toxicologists
2002
Critical Reviews in Toxicology
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With the advent of high-throughput sequencing and computational methodologies, expressed sequences can be rapidly detected and quantitated in target tissues by database searching. ...
This review serves to introduce to toxicologists the concepts of in silico biology most relevant to mechanistic and predictive toxicology, while highlighting the applicability of in silico methods using ...
. 2, 3 Predicting ADMET properties are desirable for lead candidate selection in high throughput drug screening programs; however, these methods are usually commercially or internally developed and rely ...
doi:10.1080/20024091064183
pmid:11951993
fatcat:ictjulbjobbhpgdrlcgb2yhjoq
The 28th Annual Symposium of The Protein Society: Program & Abstracts
2014
Protein Science
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Conformational dynamics of Cytochrome P450cam (CYP101) in various substrate-bound forms have been investigated using a combination of solution NMR spectrocopy and MD simulations to identify key regions ...
TBK1 activity as a high affinity substrate, the primary function of SIKE remains unknown. ...
In order to further understand this shift in the observed "equilibrium" transitions of 1O6D, a combination of in silico, experimental folding and Nuclear Magnetic Resonance experiments will be discussed ...
doi:10.1002/pro.2504
pmid:25043257
pmcid:PMC4116645
fatcat:yjhug3aif5futn3icovvrkgebm
Calcipressin 1, Csp1, CALP1
[chapter]
2018
Encyclopedia of Signaling Molecules
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Y.), and a Center for Diagnostics and Therapeutics fellowship (to R.G.) from Georgia State University. ...
Work in the laboratory of LR is supported by the University of Paris Sud and the CNRS. ...
Apart from the interactions published in various previous works, using high-throughput proteomic experiments in Drosophila, we also found CASK may interact with many metabolic proteins (Mukherjee et al ...
doi:10.1007/978-3-319-67199-4_100487
fatcat:6h522cm42bfs7hazekfqeme4d4
Pharmacogenetic modeling of human cytochrome P450 2D6; On the force of variation in inducing toxicity
2020
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Catalytic Site Prediction
and Virtual Screening of Cytochrome P450 2D6 Substrates by Consideration of Water and Rescoring in
Automated Docking. ...
In drug discovery, the pharmacophore approach can be conveniently used as a filter to screen large compound databases for ligands with particular desired or undesired properties (High Throughput Screening ...
completely replace the in vivo and in vitro approaches for predicting toxicity. ...
doi:10.5451/unibas-ep78881
fatcat:yermj4yvdver7dvn3cu4wy6flm
Virtual screening and end-point binding free energy methods for developing targeted cancer therapies - applications on acetyltransferases and protein kinases as case studies
[article]
2018
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The high flexibility of the ATP binding pocket and its high exposure to water can be reasons of some complications in predicting the binding affinities of some kinase inhibitors series. ...
In the first part of this work, we successfully applied a virtual screening strategy, based on screening a focused chemical library on one of the epigenetic enzymes; namely Histone Acetyltransferase (PCAF ...
the in-silico screening. ...
doi:10.25673/1452
fatcat:yxyjj2guhjf57owmyzs5qfqcfm