Medicinal Chemistry

GVK BIO provides Medicinal chemistry solutions through an experienced team of medicinal chemists augmented by synthetic chemists, computational chemists and biologists. Our focus is on making the right compounds to validate hypotheses and drive SAR/SPR by utilising appropriate assays/models to determine target mediated efficacy, differentiation and translation to clinic.

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Hit Identification

Hits are important starting point in a drug discovery program.  Hits are either provided by client or generated using virtual screen, knowledge based design or HTS using client’s compound library.

Virtual Screening: Using co-crystal docking / homology modelling or ligand based approaches, our computational chemists leverage commercial as well as GVKBIO proprietary virtual data base to identify potential hits. These compounds are either purchased / synthesized for screening. The active compounds identified become the starting point for lead generation.

Knowledge Based Design: If the chemical matter is known for the target of interest, then our medicinal chemists modify the existing scaffolds to come up with novel molecules. The hits generated through this process undergo further refinement during lead generation.

HTS: GVK BIO does not have proprietary compound collection, but can undertake high throughput screening (HTS) on commercially available libraries or libraries provided by clients.

Lead generation

Qualified hits coming from HTS undergo clustering & literature morphing. Prioritization of hits is based on lead likeliness, liabilities and synthetic feasilibility. Hits coming from HTS, VS and knowledge based designs are modified to generate SAR. These analogues are not only evaluated for their potency (biochemical and cell based) but also assessed for selectivity and PK/PD correlation. End point is identification of more than one lead series.

Lead optimization

Apart from potency, PK/PD correlation, analogues are assessed for extended selectivity, safety pharmacology and preclinical toxicity. The goal is identification of pre-clinical candidate(s).

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