Case Studies

Designing and Synthesis of New Chemical Entities for Desired Therapeutic Target

Context & Objective

One of our startup biotech clients aimed to expedite the development of a new chemical entities (NCE) for a prioritized therapeutic area, seeking to overcome the time-intensive and costly constraints of the conventional drug discovery processes. We partnered with them to achieve their objective to accelerate the drug discovery process.

Approach & Solution
  • Our proprietary platform RxAgentAI was employed to dramatically shorten the timeline from target selection to proof of concept, reducing it to approximately one third of the time required by traditional methods.
  • Pool of scientists from different disciplines such as Computational Biologist, Pharmacologist, Medicinal Chemist and Synthetic Chemist developed a systematic algorithm and workflow that facilitated the identification and optimization of lead candidate molecules.
  • Using our computation models, we explored novel chemical space and optimized target-specific molecule activity, drug-like properties, and synthetic accessibility to generate novel lead molecule candidates.
  • Further we predicted and assessed ADMET profiles of generated novel lead molecules. All data from the design pipeline was aggregated and analyzed to prioritize and select a set of lead molecules for synthesis and experimental screening.
  • This AI-enhanced screening process not only identified lead compounds with desirable properties more rapidly than conventional methods but also discovered novel chemical entities with unique structural scaffolds and promising biological activities.
Outcome & Impact
  • Overall, the use of AI in our drug discovery process has not only accelerated the identification and design of novel compounds but has also allowed for the exploration of previously inaccessible chemical spaces.
  • Using our methodologies and tools, we delivered the project in 12-14 weeks compared to the conventional drug discovery which usually takes 24-30 weeks from target selection to proof of concept.
  • This approach enabled the client to meet their objective within the designated timeframe and in a cost-efficient manner.