Creative Enzymes offers in silico screening strategies for the discovery of new enzymes based on years of experience. The screening methods that we can offer the following categories:

Molecular docking-based virtual screening (most commonly used)

Pharmacophore-based virtual screening (fast)

Virtual screening based on molecular similarity

QSAR screening based on quantitative conformational relationship models (accuracy depends on model accuracy)

Custom In Silico Screening Approaches We Offer

• Molecular docking-based virtual screening.

Virtual screening based on molecular docking i.e. bulk molecular docking. The general steps include:

• Small molecule library pretreatment (this step is mainly for salt ion removal, generation of tautomeric/stereoisomers, protonation, etc.)
• Receptor protein molecule pretreatment (this step is for removal of water molecules, auxiliary crystalline molecules, structural relaxation, protonation, etc.)
• Assigning ligand binding sites on the receptor molecule
• Screening.
• Pharmacophore-based virtual screening.
• The general steps include:
• Small molecule library pre-processing
• Extraction of the pharmacophore model (this requires empirical judgment to choose which pharmacophores to keep/remove)
• Screening.
• Virtual screening based on molecular similarity

The prerequisite for the use of this method requires the availability of a small molecule of defined activity. This small molecule is considered as a template and similar molecules are filtered from the compound library (similarities are compared by extracting molecular fingerprints; there are many algorithms for extracting molecular fingerprints, including Topological Fingerprints, MACCS, Atom Pairs and Topological Torsion, Morgan (Fingerprints).

• Quantitative structure-activity relationship model (QSAR) based screening

Firstly, the reported active molecules are collected through the literature and the structure and activity values of these molecules are recorded (the same type of activity data is needed, e.g., as IC50 or as inhibition rate). From the collected molecular structures, we calculate or predict their physicochemical properties, such as logP, TSA, molecular weight, etc., and use this calculated information together with the activity values as "training data" for the model. In general, the ideal QSAR model can be used directly to predict the activity of any other compound.

Our Capabilities

• Extensive screening platform. With multiple subsets of libraries designed for specific screening needs.
• Up-to-date: each candidate is up-to-date, less than 2 years old at the time of selection.
• Reliable: Candidates are rigorously screened to exclude undesirable features.
• Available for development: all candidate compounds or building blocks have test specifications.

Service Process

Our Features

• Creative Enzymes will complete your project on time and efficiently. 
• Creative Enzymes works with scientists from many biotechnology companies. We have extensive knowledge and experience to provide quality assurance services.
• Creative Enzymes has a proven, advanced technology platform that is constantly being improved to ensure that we can provide accurate, sensitive, and rapid analytical results for our customers.

Deliverables

• Screening report
• Results raw data
• Data analysis
• Results analysis
• Purification assessment report
• Summary of relevant parameters

Why Choose Us?

Creative Enzymes is a professional in silico screening service provider, supporting a variety of enzyme-related services. We are able to perform individual tests at the most precise level, as well as design and complete a suite of services as a solution to the subject project. Creative Enzymes has accumulated years of quintessence in the field of in silico screening, helping our clients accelerate drug discovery and development and improve the overall success rate of their projects. If you would like to know more about this service, please feel free to contact us.