| Analysis Type | Description of Service |
|---|---|
|
HTS data analysis |
Chemical classes prioritization Outlier detection Hit confirmation Set of compounds for secondary screening |
|
Database Clustering |
Clusters Drug Likeness profiling |
|
Database Profiling |
Profiled database with physicochemical properties and drug likeness |
|
Medicinal Chemistry |
|
|
QSAR predictive model |
QSAR model used for molecule ranking and
prioritization for chemistry synthesis and screening QSAR model used for molecule filtering |
|
SAR extraction |
SAR information used by Medicinal chemists in terms of Rgroups individualand interactive effects to optimize their molecules |
|
Virtual library |
Virtual library profiled with drug likeness properties |
|
Homology 3D Model |
Validated 3D homology model |
|
Binding hypothesis |
Binding hypothesis of the compounds and ranking |
|
Lead Identification |
|
|
Virtual screening |
Ranked compounds with their docking scores |
|
Lead Identification |
1 Patentable Scaffold 100200 Compounds for synthesis Route of synthesis |
|
Hit to Lead |
|
|
Hit2lead exploration |
SAR information to be used by medicinalchemists 100200 Compounds for synthesis |
|
Lead Optimization |
|
|
Lead Optimization |
SAR information to be used by medicinalchemists 100200 Compounds for synthesis |
|
In Silico ADMETox |
|
|
Caco2 |
Predictive model to be used to profile existing or newly designed compounds |
|
BBB |
Predictive model to be used to profile existing or newly designed compounds |
|
hERG Inhibition |
Predictive model to be used to profile existing or newly designed compounds |
|
Cytotoxicity |
Predictive model to be used to profile existing or newly designed compounds |
|
Hepatotoxicity |
Predictive model to be used to profile existing or newly designed compounds |
|
CYP P450 Inhibition |
Predictive model to be used to profile existing or newly designed compounds |
|
Protein Protein Interaction |
|
|
Design of focused chemical libraries |
Molecular descriptor and machine |
Tools for Drug Discovery