Lead Discovery and Optimization

Lead discovery and optimization play a crucial role to determine the quality of clinical candidates. After this process, a set of compounds can be screened that interact with the target and the confirmed hits have specific activity against the target. Creative Biostructure performs comprehensive lead discovery and optimization solutions including library construction, library screening (in silico, in vitro and in vivo), hit-to-lead optimization and preclinical evaluation, etc.

How Can We Help You Discover and Optimize Leads?

Modern drug discovery involves the identification of screening hits, medicinal chemistry, and optimization of those hits to increase the affinity, selectivity, efficacy/potency, metabolic stability, and oral bioavailability. Creative Biostructure adopts optimal strategies to reduce the potential of side effects of candidates or increase the half-life of candidates during drug discovery procedure.

For lead discovery, we mainly generate hits through three approaches: 1) high-throughput screening (HTS); 2) virtual screening; 3) fragment-based drug discovery (FBDD). Besides, we support the discovery of leads from existing leads/drugs and natural products.

For lead optimization, approaches are taken to improve potency, selectivity, physicochemical and pharmacological properties of the lead compounds: 1) design, screen and synthesize novel lead compounds from scratch; 2) design the focused libraries made up of diverse analogs; 3) develop the quantitative structure activity relationship (QSAR) model; 4) optimize the structures by scaffold hopping, pharmacophore modeling, and similarity search; 5) improve and optimize the pharmacokinetics (PK) profile and in vivo efficacy; 6) identify potential safety issues by screening assays.

Lead Discovery and Optimization

Hit Identification

  • Library Design and Preparation
  • HTS Assay Development
  • High-throughput Screening (HTS)
  • In Silico Virtual Screening
  • Fragment-based Screening (FBS)
  • High-content Screening (HCS)
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Hit to Lead

  • Hit Biophysical Characterization
  • Fragment-to-Lead
  • De Novo Drug Design
  • Pharmacophore Modeling
  • SAR and QSAR Analysis
  • ADME/Tox Modeling and Prediction
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Lead Discovery and Optimization
Lead Discovery and Optimization

Lead Optimization and Preclinical Development

  • In Vitro ADME-Tox Profiling
  • NMR-based Pharmacometabonomics
  • Zebrafish Disease Model Generation
  • Toxicity Assays Using Zebrafish
  • Efficacy Testing Using Zebrafish
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Natural Product Identification and Production

  • Natural Product Database Investigation
  • Active Ingredient Isolation, Identification, and Analysis
  • In Vivo Natural Product Screening
  • Natural Product Production
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Lead Discovery and Optimization

Why Partner with Creative Biostructure?

The discovery and optimization of lead compounds requires extensive multidisciplinary cooperation, and our highly responsive team is made up of interdisciplinary scientists and specialists in chemistry, structural and computational biology, drug design, biochemistry, molecular biology, and cell biology. In addition, the advantages of working with us include:

  • More than ten years of service experience in the field of structural biology makes us good at structural drug design against targets
  • The advanced computational drug design platform assisting in early-stage conceptual design, virtual screening, and modeling studies
  • Zebrafish screening platform to investigate possible drug-like effects
  • Extensive experience in drug discovery projects targeting GPCR, kinases, phosphatases and epigenetic proteins
  • Customized drug discovery strategies to identify lead compounds and preclinical drug candidates according to specific demands of customers
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  • For Research Use Only. Not for use in diagnostic or therapeutic procedures.
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