Chembiotek's
computation group has developed proprietary algorithms to address a variety
of pharmaceutical challenges. For example, programs have been developed
for virtual library generation, screening of libraries for lead-like properties
and for the docking of small molecules with biological macromolecules.
Several pharmaceutically relevant proteins have been docked with known
drugs and then our proprietarty algorithms have generated new pharmacophores
with better affinity. In-house computational tools for predicting ADME
related properties of compounds in a high throughput fashion have also
been developed. The group has deep expertise in the understanding and prediction
of biomolecular recognition based on structures and interactions and is
addressing the challenging problem of creating designer peptides and proteins
with specific properties.
Capabilities |
 |
 Docking,
screening and affinity profiling of small molecules against targets.
In Silico profiling of staurosporine against the Kinase panel.
The experimental data (% inhibition) is represented by “.“.
Modeling and dynamic simulation of small molecules complexed
with DNA, Protein and RNA,DNA-Protein complexes and Protein-Protein
docking etc.
Stereo view of the Hoxc-8-DNA complex obtained by Homology
Modeling (ref. Homology Modeling Based Solution Structure of
Hoxc8-DNA Complex : Role of Context Bases Outside TAAT Stretch,
S.Roy & S.Sen, J. Biomol Struct Dyn, 22, 6, 2005)
Virtual profiling of compounds in terms of predictive ADME related properties
and QSPR.
Training of blood brain barrier log10 BB values:
Size of the Training set: 129
MAE value = 0.33
R value = 0.85 |