Hit to Lead

Hit to Lead

Hit to Lead also known as lead generation is a prerequisite for the construction of new drugs’ molecular structures and the key first step in the development of new drugs. This stage aims to obtain each hit series and try to produce more potent and selective compounds which possess pharmacokinetics properties adequate to examine their efficacy in any in vivo models that are available.

Based on our strong background in scientific research, Hit to Lead falls right under our area of expertise. BOC Sciences is committed to helping customers discover high quality lead compounds and shorten the cycle of drug development. There are two basic approaches for the discovery of lead compounds including computer-aided design and screening.

Computer-aided design falls into the following three categories:

  • Ligand-based. This method designs new ligands based on the structure of known ligands, including QSAR predictions and pharmacophore modeling. It is often used in the absence of the three-dimensional structure of the receptor biomacromolecule.
  • Receptor-based. It is a direct design method mainly based on the match of the 3D structure of the receptor and ligand. According to the corresponding structural requirements of target molecules and graphic studies, it utilizes compound docking to directly design drug molecules.
  • Mechanism-based. Based on the mechanism of drugs, this method takes into consideration the dynamic binding of drugs and receptors, the regulation of the receptor to the receptor, as well as the transmission, distribution and metabolism of the drug in the body.

Hit to LeadFig.1 Computer-aided design

There are two approaches for screening:

The development of molecular biology and computational chemistry has promoted the emergence of high-throughput screening techniques and virtual screening.

  • High-throughput screening system is a rapid screening method which breaks the traditional drug screening model and greatly improves the efficiency of new drug research. Using robotics, data processing/control software, liquid handling devices and sensitive detectors, High-throughput Screening allows a researcher to quickly conduct millions of chemical tests. Through this process one can rapidly identify active compounds.
  • Based on the 3D structure of target or the quantitative structure-activity relationship (QSAR) model, virtual screening searches from screening libraries to acquire the leads that bind to target biomacromolecules or conform to QSAR models for experimental studies.

Hit to LeadFig. 2 Two approaches for screening: High-throughput Screening or Virtual Screening

Our advantages stem from:

  • A series of screening libraries are available for screening structures.
  • A large number of computational chemistry experts specialized in drug design.
  • A strong biological support from the technology platform.

BOC Sciences is the best choice for you to hit the lead compounds quickly and efficiently. Please contact us for more details or send your request to us.


  1. Hughes, J. P., Rees, S., Kalindjian, S. B. and Philpott, K. L. (2011) ‘Principles of early drug discovery’, Br J Pharmacol, 162(6): 1239-1249.

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