New drug design relies on a large number of targets, small molecules, and target-small molecule interactions in chemoinformatics and bioinformatics. Effectively select potential candidate compounds from a large number of small molecule compound can avoid blind activity screening of compounds, thereby reducing the labor, time and financial costs of discovering active lead compounds. The focus of small molecule compound library design is to create libraries based on numbers of properties simultaneously, such as diversity and drug-like physicochemical properties. Our well-designed libraries can produce HTS hits with properties that make them suitable for use in medicinal chemistry.
Figure 1. Screening strategy of compound libraries with small molecule microarrays. (Vehary, S. 2018)
Various related data such as chemical parameters, spectral data, purity data, and biological activity measurement values of each compound are collected and stored in the database, and can be quickly recalled and operated.
Through the analysis of existing active compounds, a diversity of mathematical statistical methods (such as genetic algorithms, artificial neural networks, support vector machines and projection pursuit regression, etc.) are used to establish a structure-activity relationship model to measure the relationship between compound structure and biological activity relationship. At Alfa Chemistry, Hansch method, free-wilson method, molecular connectivity method, comparative molecular field method (CoMFA), and comparative molecular similarity method (CoMSIA) are available.
We can design database based on ligand structure and based on target structure.
Important information on substructure, two-dimensional/three-dimensional similarity, molecular shape, skeleton, and pharmacophore levels can be sorted out by analyzing existing compound data, which is useful in the selection of other compounds.
Methods such as principal component analysis and factor analysis are used to more simply and effectively express molecular information and reduce the complexity of calculations.
Visualization analysis is to automatically filter and express data by means of charts, and then we perform the analysis according to the generated results.
Biologically active compounds are substances that can cause certain biological effects in the body and are the main source of small molecule drugs. We are able to design a biologically active compound library containing more than 8,700 small molecule compounds with known activities and clear targets.
Drugs and compounds approved by Food and Drug Administration that have passed clinical phase I have good biological activity, pharmacokinetic properties and safety, and therefore are particularly suitable for new use of old drugs, which can significantly accelerate the drug development process.
Natural products are small molecule compounds produced from any organism, including primary metabolites and secondary metabolites.
As an effective tool for scientific research and screening of new drug targets, the drug-like diversity compound library is an optimal choice for high-throughput screening (HTS), high-content screening (HCS) and computer virtual screening. Alfa Chemistry selects products with reliable quality and good drug-like diversity to establish a drug-like diversity compound library.
At Alfa Chemistry, our well-designed libraries have the following unique features:
Our small molecule compound library design services remarkably reduce the cost, promote further experiments, and accelerate the process of drug design 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!