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Drug Strategies Targeting CYP51 in Neglected Tropical Diseases

Jun Yong Choi, Larissa M. Podust, William R. Roush
2014 Chemical Reviews  
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

Mark R. Fielden, Jason B. Matthews, Kirsten C. Fertuck, Robert G. Halgren, Tim R. Zacharewski
2002 Critical Reviews in Toxicology  
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  
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  
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

Charleen Gerogette Don
2020
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]

Suhaib Shekfeh, Universitäts- Und Landesbibliothek Sachsen-Anhalt, Martin-Luther Universität, Sippl, Wolfgang, Prof. Dr., Wolber, Gerhard, Prof. Dr., Baginski, Maciej, Prof. Dr.
2018
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