Journal ArticleDOI
Druggability of the enzymes of the non-mevalonate-pathway
TLDR
It is found that not every target is equally druggable and this should accelerate the development of anti-infective drugs with a novel mode of action, which are needed ever more urgently in light of the rapid emergence of drug-resistant strains.About:
This article is published in Drug Discovery Today.The article was published on 2013-12-01. It has received 42 citations till now. The article focuses on the topics: Druggability.read more
Citations
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Journal ArticleDOI
Molecular Recognition in Chemical and Biological Systems
TL;DR: Thermodynamic profiling, combined with X-ray structural and computational studies, is the key to elucidate the energetics of the replacement of water by ligands.
Journal ArticleDOI
PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins
Hiba Abi Hussein,Alexandre Borrel,Colette Geneix,Michel Petitjean,Leslie Regad,Anne-Claude Camproux +5 more
TL;DR: PockDrug-Server is proposed to predict pocket druggability, efficient on both estimated pockets guided by the ligand proximity and estimated pockets based solely on protein structure information, thus efficient using apo pockets that are challenging to estimate.
Journal ArticleDOI
The Methylerythritol Phosphate Pathway to Isoprenoids.
Annika Frank,Michael Groll +1 more
TL;DR: The MEP pathway's potential as a selective drug target, which is absent in humans but essential to the survival of many important bacterial and apicomplexan pathogens, is highlighted.
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Molekulare Erkennung in chemischen und biologischen Systemen
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PockDrug: A Model for Predicting Pocket Druggability That Overcomes Pocket Estimation Uncertainties.
Alexandre Borrel,Alexandre Borrel,Alexandre Borrel,Leslie Regad,Leslie Regad,Henri Xhaard,Michel Petitjean,Michel Petitjean,Anne-Claude Camproux,Anne-Claude Camproux +9 more
TL;DR: This study confirms the influence of pocket estimation on pocket druggability prediction and proposes PockDrug as a new model that overcomes pocket estimation variability.
References
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Journal ArticleDOI
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
TL;DR: Experimental and computational approaches to estimate solubility and permeability in discovery and development settings are described in this article, where the rule of 5 is used to predict poor absorption or permeability when there are more than 5 H-bond donors, 10 Hbond acceptors, and the calculated Log P (CLogP) is greater than 5 (or MlogP > 415).
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The druggable genome
Andrew L. Hopkins,Colin R. Groom +1 more
TL;DR: An assessment of the number of molecular targets that represent an opportunity for therapeutic intervention is crucial to the development of post-genomic research strategies within the pharmaceutical industry.
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Iron-Sulfur Clusters: Nature's Modular, Multipurpose Structures
TL;DR: Iron-sulfur clusters now rank with such biological prosthetic groups as hemes and flavins in pervasive occurrence and multiplicity of function.
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Identifying and characterizing binding sites and assessing druggability.
TL;DR: A new program, called SiteMap, is presented for identifying and analyzing binding sites and for predicting target druggability, which provides quantitative and graphical information that can help guide efforts to critically assess virtual hits in a lead-discovery application or to modify ligand structure to enhance potency or improve physical properties in aLead-optimization context.
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Fpocket: An open source platform for ligand pocket detection
TL;DR: Fpocket provides a rapid, open source and stable basis for further developments related to protein pocket detection, efficient pocket descriptor extraction, or drugablity prediction purposes.