QSAR is to quantitatively establish the relationship between molecular structure and properties. Through the analysis of existing active molecules, the structure and physical chemical parameters of the compound are used as independent variables, and the biological activity is the dependent variable. The chemical structure and chemical structure of the compound are established by mathematical statistics. The purpose of establishing QSAR is to explain how the biological activity of the compound changes with the structure of the compound (such as topological structure, steric hindrance, etc.) and its physical and chemical parameters (solubility, hydrophobicity, polarity, etc.), so as to infer its possible mechanism of action, and then predict its activity based on the structure data of the new compound or change the structure of the existing compound to improve its activity, and use molecular parameters to study the absorption, distribution, metabolism, and excretion of small molecules in organisms by mathematical and statistical means.
CD ComputaBio has developed a variety of QSAR technologies to help you obtain the best QSAR model to achieve leading processes.
Figure 1. Template CoMFA Generates Single 3D-QSAR Models.(Cramer R D,et al.2015)
CD ComputaBio provides a 3D-QSAR pipeline, which can effectively perform force field calculations that require a three-dimensional structure of the training set (measured through experiments with known activities). Then use feature extraction and the following machine learning methods to reduce the created data space. Our workflow includes biological data analysis, optimizing the 3D structure of biomolecules, determining the bioactive conformation of biomolecules, calculating the molecular interaction energy field, 3D QSAR model generation and verification, etc. This one-step 3D-QSAR workflow is designed to help researchers determine the determinants of the biological activity of small molecules, optimize existing lead to improve activity, and predict the biological activity of untested compounds.
|Depends on the time you need to simulate and the time required for the system to reach equilibrium.
|Product delivery mode
|The simulation results provide you with the raw data and analysis results of molecular dynamics.
Our 3D-QSAR analysis represents a valuable medicinal chemistry tool, and the growing information from structural biology will surely provide valuable feedback on the assumptions that form the basis of the 3D-QSAR method. The generated QSAR model will be thoroughly verified internally and externally (in cooperation with customers) using strict cross-validation techniques. If you have any needs in this regard, please feel free to contact us.
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