Introduction

Virtual Screening (VS) is a screening of active compounds based on small molecule databases. Using the molecular docking operation between small molecule compounds and drug targets, virtual screening can quickly select active compounds with druggability from tens to millions of molecules, greatly reducing the number of experimental screening compounds, shortening the research cycle, and reducing the cost of drug development cost. Currently, virtual screening has become the most potential tool for small molecule drug development.

Fig.1. A general virtual screening workflow. (Sahlgren C, et al., 2017)

Service Overview

Virtual screening, also referred to as computer screening, is the use of computational techniques to analyze large chemical databases to identify possible new drug candidates. Ace Therapeutics has a rich data resource library and high-performance computer software, and can provide professional molecular docking, pharmacophore modeling, virtual screening and other services to support your ophthalmic product development. Our virtual screening includes initial screening using a variety of methods including 2D, 3D, structure-based and ligand-based approaches, followed by analysis of hit rates for each screen, integration, and application of data fusion techniques to ensure and enhance hit enrichment.

We have a professional team of scientists to tailor a cost-effective service plan according to your project, and screen efficient and high-quality active compounds for you. The optimized virtual screening scheme can reduce the number of compounds that need to be screened on a large scale, increase the possibility of discovering ideal leads, shorten the service time of virtual screening, and reduce the risk of lead optimization failure in the later stages, providing high-quality drug development services in early-stage for scientific research customers.

Virtual Screening Process

Virtual screening is a strategy for the discovery of novel scaffolds that involves the flexible docking of millions of compounds to biological targets of interest. Ace Therapeutics provides customers with an efficient and practical virtual screening service to find new hits for ophthalmic small molecule targeted drug discovery in a competitive manner. Our virtual screening includes a screening method based on the structure of receptor biomacromolecules and a virtual screening method based on ligand-based small molecules.

• Structure-Based Virtual Screening

In structure-based virtual screening, Ace Therapeutics quickly and accurately docks the chemical structure database to the identified binding sites for screening, and then uses a scoring function to calculate possible binding modes to achieve efficient virtual screening. We automatically convert your 2D database into 3D structures for better recognition.

• Ligand-Based Virtual Screening

Ligand-based virtual screening is to establish a quantitative structure-activity relationship or pharmacophore model based on the analysis of the structure, physical and chemical properties, and activity relationship of existing drugs to predict and screen the activity of new compounds. At Ace Therapeutics, we are able to build a 3D model of the target by using the collective information contained in the ligand set. For example, the structures of known inhibitors are used to construct pharmacophore models, and then these pharmacophore models are applied to screen databases or the two-dimensional chemical structures of known effective modulators are employed to screen databases.

Fig. 2. Ocular diseases small molecule compounds virtual screening protocol.

Service Advantages

Ace Therapeutics' extensive ocular disease data repository and assurance that all compounds are "developable" maximizes the chances of successful development of ophthalmic small molecule products.

• High performance computer server.
• Abundant database resources.
• Professional molecular simulation and drug design team.
• High standards of data privacy management.
• Competitive price advantage.

Ace Therapeutics offers a wide range of professional support for your ophthalmic product development. Our virtual screening services significantly reduce costs and facilitate further experiments. If you are interested in our services or need more detailed information, please feel free to contact us. Our experienced scientists are ready to help you!

Reference

1. Sahlgren C, Meinander A, Zhang H, et al. Tailored Approaches in Drug Development and Diagnostics: From Molecular Design to Biological Model Systems. Adv Healthc Mater. 2017;6(21).

• Ligand-Based Virtual Screening Services for Small Molecule Ophthalmic Drug Development
• Fragment-Based Virtual Screening Services for Small Molecule Ophthalmic Drug Development
• Phenotype-Based Virtual Screening Services for Small Molecule Ophthalmic Drug Development
• Structure-Based Screening Services for Small Molecule Ophthalmic Drug Development
• High Throughput Screening Services for Small Molecule Ophthalmic Drug Development
• Computer-Aided Screening Services for Small Molecule Ophthalmic Drug Development
• Ocular Diseases Small Molecules Compound Library

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