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High-throughput Virtual Screening


High-throughput virtual screening (HTVS) has been proven to be a promising and resource-efficient lead compound development tool, which has a positive impact on the discovery of new chemical series in the pharmaceutical industry. Nowadays, HTVS method has played an important role in the development of new therapeutic drugs. Scientists can use HTVS to perform millions of biological, pharmacological or toxicological tests on compounds. In general, HTVS can be divided into ligand-based or structure-based methods. Structure-based methods are similar to high-throughput screening, where information on the structure of biomolecular targets and ligands is essential. Commonly applied structure-based methods include docking, simulation, kinetics, and ligand design methods. In terms of ligand-based methods, only ligand information is used for predicting activity depending on its similarity/dissimilarity to previously known active ligands.

Application of Spectroscopic Property Prediction

  • Identify active compounds that can modulate specific biomolecular mechanisms or pathways.
  • Study the interaction of biologically active compounds in specific biochemical processes at the cellular level.
  • Absorption, distribution, metabolism, excretion and toxicity (ADMET) prediction.

Workflow of high-throughput virtual screening.Figure 1. Workflow of high-throughput virtual screening. (Ola, A.; et al. 2019)

Our Services

With the deepening of quantum chemistry research and the improvement of computing software, they play an important role in the process of scientific research and chemistry teaching. We apply multiple quantum chemistry computing software to identify commercially available lead-like and drug-like compounds simulate for novel drug design. To make it easier and better for researchers, Alfa Chemistry provides practical high-throughput virtual screening in a competitive fashion. We have prepared the most convenient services for you.

  • Ligand similarity-based virtual screening
  • Ligand similarity-based virtual screening relies heavily on several descriptors of molecular features to determine whether the compound has similar activity or therapeutic mechanism. At Alfa Chemistry, we are capable of performing substructure screening, 2D similarity screening and 3D similarity screening to achieve the ligand similarity-based virtual screening.

  • Molecular docking
  • We use molecular docking method to search for the interaction between ligand and receptor, and the best binding mode between them through the principle of spatial structure complementation and energy minimization in the active site region of the receptor. Our groups support rigid docking, semi-flexible docking and flexible docking to study the behavior of small molecules at the binding site of the target protein.

  • Pharmacophore modeling and screening
  • Pharmacophore modeling and screening are commonly used methods in virtual screening to identify molecules with desired biological effects. We can conduct pharmacophore modeling based on 'receptor-ligand' interaction, consensus pharmacophore modeling based on the structure of active compound, automatic pharmacophore modeling based on activity data of large batches of compounds and so on. Our pharmacophore modeling and screening services can be successfully applied in structure activity relationship construction, scaffold hopping and target fishing.

  • Reverse virtual screening
  • At Alfa Chemistry, we mainly apply reverse virtual screening based on molecular docking for our clients. We can construct potential target data sets, detect binding sites, improve the accuracy of search algorithms and scoring functions. Our matured reverse virtual screening process is useful in various application such as target identification, drug repositioning and side effect studies.

  • Small molecule compounds libraries design
  • Our experts have designed a library containing a large number of small molecule compounds to provide various targets and 'target-small molecule' interactions. We can effectively select candidate compounds from a large number of organic compounds, avoiding blind activity screening of compounds, thereby reducing time and financial costs of discovering active lead compounds.

  • Structure-based virtual screening
  • In the structure-based virtual screening, we employ molecular docking technology based on the three-dimensional structure of the receptor to match the small molecules in the compound database at the binding site, and then the possible binding mode is calculated using the scoring function based on the molecular force field. Finally, the ranking of the compound energy is obtained.

  • Target fishing
  • Target fishing is a calculation method that utilizes target structure information and biological database data to identify biological targets of active compounds. Alfa Chemistry offers a diversity of computational tools such as data mining and machine learning, methods based on molecular similarity, pharmacophore search or protein-ligand interaction fingerprints for target prediction.

Our Advantages

  • Flexible and advanced computational methods
  • High-performance computer server
  • Professional drug design team
  • Personalized and customized innovative scientific research services
  • Cost-efficient and time-saving

Our high-throughput virtual screening services remarkably reduce the cost, promote further experiments, and enhance the understanding of catalytic reactions for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!


  • Narouz, M. R.; et al. N-heterocyclic carbene-functionalized magic-number gold nanoclusters. Nature Chemistry. 2019.

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