Hit To Lead

HitChem’s Hit-to-Lead Service accelerates the progression from initial screening hits to optimized lead candidates. Leveraging advanced techniques such as 2D/3D similarity searches, de novo molecular generation, and scaffold hopping, we explore expansive chemical space to identify compounds with enhanced potency and selectivity. Our iterative hit follow-up strategy further fine-tunes these molecules, improving their drug-like properties and developability. With this integrated approach, HitChem streamlines early-stage drug discovery and delivers high-quality leads poised for clinical advancement.
Our services
Similarity Search
HitChem offers a sophisticated hit similarity search service that leverages our proprietary technology to seamlessly combine molecular pharmacophore properties with molecular similarity. This innovative approach enables rapid and precise identification of compounds that align with your structure-activity relationship (SAR) models. With our strong foundation in Computational-Aided Drug Design (CADD), we empower your drug discovery process by facilitating efficient compound library exploration, accelerating SAR validation, and optimizing lead compound selection. Our platform ensures a fast, reliable, and scientifically rigorous solution to support your drug development needs.
Scaffold Hopping
HitChem’s scaffold hopping service leverages a combination of medicinal chemistry expertise and advanced computational methods to discover novel chemical scaffolds with improved potency and selectivity. Our medicinal chemists design new scaffolds based on structure-activity relationship (SAR) insights, while our CADD experts utilize methods like molecular dynamics (MD) and free energy perturbation (FEP) calculations to optimize designs at the molecular level. Additionally, we apply molecular generation techniques to explore diverse chemical spaces and intellectual property (IP) opportunities, ensuring innovation and broadening the scope of potential drug candidates. This approach accelerates the discovery of novel scaffolds, enhancing the drug development pipeline.
Hit Follow-Up Design
HitChem’s hit follow-up design service is dedicated to transforming early-stage hits into potent, drug-like candidates. Our medicinal chemistry experts leverage SAR insights and structural biology data to design optimized molecules with improved activity and selectivity. Additionally, we utilize molecular generation techniques to explore innovative design possibilities. These optimized compounds are rapidly synthesized in HitChem’s state-of-the-art lab and undergo comprehensive biological validation to confirm their activity. This accelerated DMTA (Design, Make, Test, Analyze) cycle significantly speeds up the drug development process, ensuring a more efficient path from discovery to the next stages of development.
Key Features
  ● Rapid synthesis & Biological validation
  ● Customized solutions   ● Expert team   ● Accelerated DMTA cycle
Deliverables
● Raw data

  ● Detailed reports: detailed summaries of methods, results, and analyses

  ● Visual analysis: visual representation and molecular interaction diagrams

  ● Selected compound list