• Receptor-Based Virtual Screening

  

  Virtual screening uses computer-based techniques to identify potential drug candidates from large compound libraries.

  It predicts the binding affinity of a compound to a known drug target.

  It can include structure-based or ligand-based screening methods, and is used to evaluate libraries of tens of millions of compounds.

  This approach is time- and cost-effective, enabling the faster screening of potential ligands against a target compared to traditional experimental methods.

• Ligand-Based Virtual Screening

  

  Pharmacophore virtual screening rapidly and efficiently identifies potential drug candidates by analyzing key chemical features using computational methods.

  Ligand-based screening methods are faster and more efficient than structure-based screening.

  By analyzing the chemical features of effective drugs, this approach identifies novel ligands beyond known compounds.

• Hyperscale Database Virtual Screening

  

  Ultra-large library screening is applied to libraries containing a much larger number of compounds (often billions or more) than traditional virtual screening.

  It uses advanced computing technologies and algorithms to process large amounts of data and enable high-throughput screening.

  This method maximizes compound diversity and chemical space, facilitating the discovery of new compounds that traditional screening methods struggle to explore.

  It utilizes state-of-the-art computing resources to explore a vast chemical space.

Screening service process

Target analysis

• Build a screening process based on protein structure analysis, ligand information, and binding interaction data.

• Perform effective screening through an in-depth analysis of target proteins and their structures based on defined analysis conditions.

Various screening method

• Utilize a variety of screening methods, including receptor- or ligand-based screening, ultra-large library screening, and reverse screening.

• Use the diverse compound libraries and generative AI technology to discover novel compounds through our Hyper-scale compouds libararies.

Screening result analysis

• Leverage our extensive experience to analyze screening results.

• Provide accurate insights to researchers based on toxicity assays, docking scores, and other analytical data.

Hit candidate compounds

• Utilize diverse databases and screening techniques to identify novel active compounds.

• Extend molecular modeling beyond calculations, integrating molecular position, binding orientation, and protein properties to accurately identify active substances.

Virtual screening library

Chemical Vendor Library

Enamine screening collection – 4.5M

ZINC15 drug-like library – 11M

ChemDiv screening library – 2M

MolPort screening library – 10M

Other : ASINEX (0.8M), ASICHEM(2.6M), Life chemical(0.6M), OTAVA(6M), Pharrmeks(0.5M), Princetonbio(3M), Zelinsky(0.5M)

FDA approve compounds, Natural chemical library, Chembank library

Hyperscale Library

Enamine REAL compounds library – 48 billion

ZINC15 standard library – 997M

WuXi AppTec GalaXi library – 12B

Chemspace Freedom space library – 5B

OTAVA CHEMriya library - 11.8B