Molecule Discovery Center

 

 

Molecule discovery process is a crucial stage in the identification of hit molecules and progression towards Lead molecule against selected target. Novo Informatics’ seasoned Computational programmers, in alliance with medicinal chemists offer complete in-silico discovery services. The integrated service includes target modeling & active site detection, v-HT screening of small molecules from customized libraries, molecule synthesis and validation of hits via biochemical assays and finally hits to Lead discovery in iterative cycles.

Our discovery services are available as individual standalone packages to clients, as per requirements fully integrated in silico molecule discovery service.

 

 

Target Modeling

 

NI’s Proteomic group provides integrated 3D structure identification, active site detection and annotation, improving quality of predicted structure, refinement of structure services aimed to accelerate process of target modeling and proceeding to next stage of molecule screening & designing. 

• Modeling of 3D structure of protein
• Active site detection
• Possible residual conformations of active site of protein target
• Homology functional annotation of protein target

 

 

Virtual High Throughput Molecule Screening (v-HT)

 

High thorough screening customized package offer integrated service at early stage of screening small molecules against targets from millions molecule library. 

 

Molecule Libraries:

• Customized scaffold library
• Fragment library
• Natural compounds based molecule library
• Segmented libraries

At NI’s discovery center, we screen million+ compound libraries against target and provide top screened hits by undergoing varied computational strategies like Docking analysis, MD simulations, ADMET predictions and synthetic capability for every screened molecule.

 

Scaffold Designing

 

NI has expertise in novel scaffold designing against target. We offer a complete set of library consisting of designed molecules along with studies on binding affinities, ADMET properties predictions and synthetic capabilities. Novel scaffolds are designed using advanced chemical analoging based on structure, active site of target, previous literature available, site area in body and patenting probability.

We also synthesize molecules designed by our experts along with virtual molecule library

 

Hit To Lead

 

Novo Informatics can provide cost efficient alternatives for Hits to Lead service in Drug Discovery process.

• Analyzing hit compounds
• Analogue designing
• Modifications in Hit compounds and repetitive cycles for confirmation
• Iterative cycles of synthesizing hit molecules and undergoing biochemical assays for validations
• ADMET prediction studies of lead molecules
• Patentability studies of lead molecules