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LEAD OPTIMIZATION

Mcule offers a continuously growing set of intuitive, easy-to-use modeling applications specifically designed to evaluate and generate ideas in the hit/lead optimization process. In the course of a drug discovery project, after identifying a hit or lead molecule, the next step is the optimization of multiple properties of the hit/lead. Some of the properties that typically need further optimization are binding affinity to the target, selectivity (affinity to off-targets) and ADMET properties.

1-CLICK DOCKING

Molecular docking simulations predict the binding orientation and affinity of a ligand to a target. 1-Click Docking is the easiest molecular docking solution online. It has been designed to quickly test and rank-order ideas of medicinal chemists. Ideas can be prioritized based on the docking scores (predicted binding affinity) and interactions can be visualized between the ligand and the target.

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1-CLICK SCAFFOLD HOP

Scaffold hopping is about finding novel active ligands structurally different from a reference ligand (Query). Scaffold hopping can be particularly useful during lead optimization, when certain parts of lead molecules need to be replaced to fix IP, toxicity, selectivity or pharmacokinetic issues. 1-Click Scaffold Hop utilizes the powerful FTrees Visual Similarities algorithm (link), which can identify structurally different scaffolds that are still active.

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PROPERTY CALCULATOR

ADMET properties heavily depend on physicochemical properties. For example, high logP (> 5) and molecular weight (> 500 g/mol) are typically associated with unsuitable ADMET profile. Property calculator creates a physicochemical property profile for your compound in seconds. You can reject compounds with unsuitable logP, insufficient number of H-bond acceptors/donors, too many rotatable bonds, etc.

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TOXICITY CHECKER

Certain structural elements of a molecule can be responsible for toxicity. In fact, some substructural motifs occur more frequently in toxic compounds than in non-toxic ones. It therefore makes sense to eliminate such structural motifs from hits/leads as early as possible. Toxicity checker is based on more than 100 toxic and promiscuous scaffolds. It displays an alert, when such a motif is found, and it displays the incriminated part of the molecule.

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IDEA VALIDATOR

Idea validator offers a fully customizable solution to validate and prioritize synthetic ideas. Business rules can be easily implemented. Feature set that can be integrated includes: activity prediction, target profiling, physicochemical property alerts, toxic alerts, commercial availability check

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applications.txt · Last modified: 2014/01/16 19:41 by flack