Aureus Pharma

Paris, France

Aureus Pharma

Paris, France
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Audisio D.,University Paris - Sud | Messaoudi S.,University Paris - Sud | Ijjaali I.,Aureus Pharma | Dubus E.,Aureus Pharma | And 4 more authors.
European Journal of Medicinal Chemistry | Year: 2010

The 90-kDa heat shock protein (hsp90) has emerged as a new, promising target for cancer drug discovery. With the simultaneous disruption of a large range of oncogenic pathways, hsp90 inhibition results in either cytostasis or cell death. Diverse inhibitors of this molecular chaperone are currently under intensive study, and several have reached clinical trials. In the present work, patented and published structure-activity relationships on hsp90 inhibitors were organised in a database format that associates chemical structures with their biological activities. This hsp90 database contains 814 unique structures and, to our knowledge, is the most complete ever reported. With the aim to provide a general overview and evaluation of the chemical diversity of the ligands included in the dataset, a two-dimensional analysis was performed. A set of twenty-five topological molecular descriptors was calculated, allowing the emphasis of those that have higher importance for hsp90 active compounds, and for the three chemical scaffold families, geldanamycins, purines and pyrazole-isoxazoles. We have used a principal-component analysis (PCA) computational approach to analyse the 2D descriptor space of active and non-active hsp90 ligands. Furthermore, a fragment-based study highlighted the most frequently moieties represented in the active purine and pyrazole-isoxazole derivatives that are likely to be responsible for the observed biological activities. © 2010 Elsevier Masson SAS. All rights reserved.


Faure P.,Aureus Pharma | Dubus E.,Aureus Pharma | Ijjaali I.,Aureus Pharma | Morlire C.,Aureus Pharma | And 2 more authors.
European Journal of Medicinal Chemistry | Year: 2010

A large number of chemical structures that interact with G-protein coupled receptors (GPCRs) have been disclosed in patents or published papers. Most of these compounds are selective for a given protein target; however, it is well recognized that some GPCR-drugs interact with multiple targets. Using a literature database, we have identified compounds that act on different GPCRs. These protein targets are usually divided in three main classes, A, B and C, based on sequence similarity, but they can also be grouped pharmacologically based on endogenous ligand characteristics. In this paper, we specifically focus on compounds able to recognize two different classes or different pharmacological clusters within the same class. Despite the large number of GPCR ligands described in the literature, we identified a limited number of molecules acting on both classes A and B, only few acting on classes A and C and none acting on class B and C receptors. A search for bi- or multi-potent compounds exhibiting activities on different pharmacological clusters of class A receptors revealed cases of cross reactivity, the most frequent concerning amine and peptide receptor clusters. © 2010 Elsevier Masson SAS. All rights reserved.


PubMed | Aureus Pharma
Type: Journal Article | Journal: Expert opinion on drug discovery | Year: 2013

It is widely recognised that predicting or determining the absorption, distribution, metabolism and excretion (ADME) properties of a compound as early as possible in the drug discovery process helps to prevent costly late-stage failures. Although in recent years high-throughput invitro absorption distribution metabolism excretion toxicity (ADMET) screens have been implemented, more efficient insilico filters are still highly needed to predict and model the most relevant metabolic and pharmacokinetic end points, and thereby accelerate drug discovery and development. The usefulness of the data generated and published for the chemist, biologist or project manager who ultimately wants to understand and optimise the ADME properties of lead compounds cannot be argued with. Collecting and comparing data is an overwhelming task for the time-pressed scientist. Aureus Pharma provides a uniquely specialised solution for knowledge generation in drug discovery. AurSCOPE() ADME/DDI (drug-drug interaction) is a fully annotated, structured knowledge database containing all the pertinent biological and chemical information on the metabolic properties of drugs. This Aureus knowledge database has proven to be highly useful in designing predictive models and identifying potential drug-drug interactions.


PubMed | Aureus Pharma
Type: Journal Article | Journal: Future medicinal chemistry | Year: 2011

Drug repositioning is a current strategy to find new uses for existing drugs, patented or not, and for late-stage candidates that failed for lack of efficacy.In silico profiling of several marketed drugs (methadone, rapamycin, saquinavir and telmisartan) was performed, exploiting a vast amount of published information. Similar compounds were assessed in terms of target-activity profiles for major drug-target families. In silico profiles were visualized within an interactive heat map and detailed analysis was performed associated with the accessible current knowledge.Based on a basic principle assuming that similar molecules share similar target activity, new potential targets and, therefore, opportunities of potential new indications have been identified and discussed.

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