Compudrug

Logiciels scientifiques > Adme/Tox

HazardExpert est un outil idéal pour la prédiction rapide de toxicité du composé dans le processus de découverte de médicaments ou pendant la phase de recherche dispositionnelle.

Logiciels scientifiques > Chimie > Lead Optimisation    PAGE EN COURS DE TRADUCTION

 The Example Mediated Innovation for Lead evolution (EMIL) software takes your screening hit and suggests chemical modifications to turn it into a bona fide lead.

Logiciels scientifiques > Physicochimie    PAGE EN COURS DE TRADUCTION

This program provides an indispensable resource for predicting acidic and basic pKa values before synthesis, such as in diversity calculations for combinatorial chemistry, in QSAR, in evaluating the synthesis possibilities, or in characterizing substance libraries. 

Logiciels scientifiques > Physicochimie    PAGE EN COURS DE TRADUCTION

PrologD calculates a good estimation for the "true" value of logD, which characterizes compounds with dissociable groups, i.e. practically all of the structures, which you will encounter in medicinal chemistry.

Logiciels scientifiques > Physicochimie    PAGE EN COURS DE TRADUCTION

PrologP calculates the accurate logP values (negative logarithms of the n-octanol/water partition coefficient) for organic compounds, in most cases, within an error range that is not significantly higher than the measurement error of the actual logP value.

Logiciels scientifiques > Adme/Tox    PAGE EN COURS DE TRADUCTION

MetabolExpert is an ideal program for a quick prediction of the metabolic fate of a compound in the drug discovery process or during the dispositional research phase. It also helps the analysis of metabolic experiments.

Logiciels scientifiques > Adme/Tox    PAGE EN COURS DE TRADUCTION

MexAlert was developed to be an ideal assistant for high-throughput screening. It is a quick and sensitive tool for indicating possibilities of first-pass metabolism. It flags compounds from an SDFile that have a high probability of being eliminated from the body in a first pass through the liver and kidney.

Logiciels scientifiques > Adme/Tox    PAGE EN COURS DE TRADUCTION

Molecular polar surface area (PSA) is a descriptor showing the correlation with passive molecular transport through membranes, which allows prediction of human intestinal absorption, Caco-2 monolayers permeability, and blood-brain barrier penetration.

Logiciels scientifiques > Adme/Tox    PAGE EN COURS DE TRADUCTION

Since the majority of drug candidates fail because of bioavailability problems, the early identification of poor absorption can save a huge amount of time and money. The most common screening method is based on Rule of 5.

Logiciels scientifiques > Adme/Tox    PAGE EN COURS DE TRADUCTION

This package will flag compounds in your screening library or your entire sample collection for hazards associated with specific pharmacophores. This is a perfect way to remove toxic compounds from screening or to set up a warning flag for weighers and bench chemists and biologists.

Logiciels scientifiques > Adme/Tox    PAGE EN COURS DE TRADUCTION

Elimination of cytotoxic compounds in the early phases of drug discovery can save substantial amounts of research and development costs. The nonlinearity, proven to be involved in the relationship between the molecular structure and ADME/Tox properties, explains the successful application of neural networks on this field.

Logiciels scientifiques > Chimie > Lead Optimization

 Pallas est un ensemble de modules de prédiction du pKa, du logP, du logD, du métabolisme et de la toxicité.

 Logiciels scientifiques > Metabolisme   PAGE EN COURS DE TRADUCTION

 If you have a compound that has poor bioavalibility, let RetroMEX tell you which other compounds with good bioavailability can be synthesized and will be metabolized into your active component. This software is part of our Lead Rescue package.