Introduction

Ligand-based virtual screening (LBVS) is one of two broad categories of computational techniques for virtual screening. The LBVS method uses compound information to predict activity, which measures the similarity of compounds in the library to reference compounds that are active against a target of interest. The LBVS approach attempts to prioritize candidate molecules rather than determine whether a candidate molecule is active or not. Typically, a simple LBVS process consists of only a few steps. First, a molecular representation of each input molecule is constructed. Second, the similarity between candidate molecules and known active molecules will be evaluated and ranked. In the next step, candidates will be ranked based on their respective scores. Finally, a small number of active compounds will be identified from a library containing a large number of inactive compounds.

Service Overview

Ligand-based drug design (LBVS) is one of the most popular methods for drug discovery and lead optimization in the absence of three-dimensional (3D) structures of potential drug targets. Ace Therapeutics provides ligand-based screening services for the discovery of small molecule compounds in ophthalmology to predict and screen the activity of new compounds. LBVS establishes a quantitative structure-activity relationship (QSAR) or pharmacophore model based on the structure, physical and chemical properties and structure-activity relationship (SAR) analysis of existing drugs (ligands). Pharmacophore modeling is the collection of spatial and electronic features necessary to ensure optimal supramolecular interactions with specific biological targets and trigger (or block) their biological responses, and is widely used in ligand-based drug design.

At Ace Therapeutics, we generate pharmacophore models by overlaying a set of active molecules that are assumed to bind to the same target with the same binding mode, and extracting common chemical features that are critical to their biological activity. Such models can then be used to virtually screen compound libraries to identify potential new binders to targets of interest.

Available LBVS Services

• Small molecule arrangement.
• Descriptor-based screening (2D and 3D).
• Pharmacophore similarity search.
• Graph-based similarity assessment.
• affinity prediction.
• Virtual portfolio library.

Service Advantages

• Large compound database with millions of compounds available for purchase.
• Competitively priced screening program.
• Ultra high performance computer.
• Composite databases that comply with predefined filtering rules.

Ace Therapeutics is committed to providing efficient and practical ligand-based virtual screening services to help global researchers identify promising candidates, minimize actual laboratory-related experimental costs, and drive discovery in a more efficient and economical process. Our ligand-based virtual screening protocols can be customized to meet specific client requirements. 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!

• Virtual Screening Services for Small Molecule Ophthalmic Drug Development
• Ligand-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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