Creative Biostructure

Online Inquiry

MagHelix™ Lead Discovery and Optimization

Creative Biostructure performs comprehensive MagHelix™ lead discovery and optimization services including target analysis, library screening (in silico, in vitro and in vivo), hit-to-lead optimization and preclinical evaluation etc. Our Discovery Group is made up of interdisciplinary scientists and specialists in chemistry, structural and computational biology, drug design, biochemistry, molecular biology and cell biology. We can provide the most advanced techniques and assays to ensure fast, flexible and customer-oriented services.

MagHelix™ Lead discovery and optimization

Lead discovery includes hit discovery and hit-to-lead optimization. Identification and validation of the target is the first step to discover small-molecule drug candidates. For lead discovery, there are mainly four approaches to generate leads: from existing leads or drugs; from natural products; high-throughput screening (HTS) and fragment-based drug discovery (FBDD). The lead discovery process plays an important role to determine the quality of clinical candidates. After which, a set of compounds can be screened that interact with the target and the confirmed hits have specific activity against the target. In the process, computational chemistry contributes significantly in de novo design, virtual screening, pharmacological properties prediction, binding affinities estimation, et al. According to the general flow shown in the following, after leads are screened and pursued, the potential pharmacological liabilities should be considered. In order to reach high success rates of the leads in clinical trials, the assessment of ADME (absorption, distribution, metabolism, excretion) and toxicity is becoming increasingly salient.

Lead Discovery and Ooptimization

For lead optimization, approaches are taken to improve potency, selectivity, physicochemical and pharmacological properties of the lead compounds:

  • Design, screen and synthesize novel lead compounds from scratch
  • Design the focused libraries made up of diverse analogs
  • Develop the Quantitative Structure Activity Relationship (QSAR) model
  • Optimize the structures by scaffold hopping, pharmacophore modeling and similarity search
  • Improve and optimize the pharmacokinetics (PK) profile and in vivo efficacy
  • Identify potential safety issues by screening assays

Creative Biostructure can perform cutting-edge techniques to identify the leads and sufficiently explore their structural analogues. Activities of the compounds are assessed by stepwise scaffold-constrained docking and accurate calculation of binding-free energies; a clear structure-activity relationship (SAR) is then to be established. Finally, binding confirmations of the most promising compounds through docking studies can be verified by solving the co-crystal structures of the protein-ligand complexes.

Creative Biostructure provides full range of services for drug discovery and drug design. Please feel free to contact us for a detailed quote.

Ordering Process

Ordering Process


  1. William L. Jorgensen. Efficient Drug Lead Discovery and Optimization. Acc Chem Res. 2009 Jun 16; 42(6):724-33.
  2. Keserü GM and Makara GM. The influence of lead discovery strategies on the properties of drug candidates. Nat Rev Drug Discov. 2009 Mar;8(3):203-12.