SMOL Drug Design
AI powered drug discovery platform for faster and cost-effective de novo small molecule design
Our Solution
Highly repeatable and accelerated in silico pipeline to generate de novo molecular leads for a given target protein
Our solution enables an efficient and cost-effective in silico drug design to generate novel molecular leads for a given target protein. We help reduce AEE for BioPharma by combining the concepts of cheminformatics & computational chemistry with advances in AI/ML, Cloud & DevOps. Our solutions complement the traditional lab-based approaches with in-silico solutions to accelerate drug discovery. Key features of our solution include:
- Generative models to navigate the vast ‘drug-like’ chemical space while optimizing for biological activity, synthesizability, drug-like characteristics, ADMET properties
- High throughput molecular docking to estimate binding affinity of lead candidates. Top docked complexes are further explored for potential interactions that reveal novel binding mechanisms through a curated binding site analysis
- Accelerated DFT computational pipelines to estimate DFT descriptors that improve ADMET predictions
The generative models can be customized for target proteins and molecular properties of interest. High throughput docking pipelines can be deployed on cloud-based Kubernetes environments with schedulers such as SLURM for auto-scaling and workload management.
Highlights
Key components & strengths
Complete pipeline with comprehensive capabilities
State of the art AI/ML tools & techniques
Customizable and configurable components
On-demand cloud computing infrastructure
Outcomes
Accelerate discovery of de novo SMOL drugs
Faster and Cost-effective
Low-effort Customization
Configurable and Scalable
Discover our offerings across the biopharma value chain
Our Solutions
Our Services
Offering services in computational sciences and technology to complement biopharma R&D