With the development of computer technology and computational chemistry, molecular biology and medicinal chemistry, drug design has entered a rational stage, in which drug molecular design is the main direction of new drug discovery. It is based on the research results of life sciences such as biochemistry, enzymology, molecular biology and genetics. It aims at the potential drug design targets disclosed in these basic studies including enzymes, receptors, ion channels and nucleic acids. The chemical structural characteristics of other ligands or natural products can be used to design reasonable drug molecules. Drug Design https://www.computabio.com/drug-design-services.html

Protein is the basic unit for realizing life activities, and the interaction between proteins is extremely important for the realization of biological functions. Functional sites and structural domains, as characteristic structures on proteins, have important biological significance. CD ComputaBio's work is based on protein functional sites, structural domain data, classify proteins, and examine the interaction of multiple proteins in each category with specific proteins. Compare the classification of proteins based on functional sites and domains with the classification results obtained from random experiments, Evaluate the enrichment characteristics of the interaction data corresponding to our classification. domain enrichment service https://www.computabio.com/domain-enrichment-service.html

Compared with traditional non-covalent inhibitors, covalent inhibitors can achieve higher binding affinity and longer residence time. These characteristics can be realized into lower doses, dosing frequency and systemic exposure of drugs. Therefore, many pharmaceutical companies have initiated drug development programs for covalent inhibitors of various enzymes. Once the ligand is docked into the binding site, the warhead will form a covalent bond with nearby amino acid residues. By designing inhibitors so that covalent bonds are only formed on non-catalytic residues with poor conservation, the target selectivity can be maximized. Chemistry Calculation https://www.computabio.com/calculation-service-of-hydrogen-bond-and-halogen-bond.html

CD ComputaBio provides corresponding biological model service. Our biological model service provides result that it is very useful for understanding the biochemical basis of physiological events at different stages of drug development (even in different fields such as materials science). Our expert team can choose the most suitable analysis method for you, so you don't have to worry about technical issues. The CD ComputaBio team has been working in this field for more than ten years and has published his findings in top scientific journals. Biological Model https://www.computabio.com/biological-model-service.html

Our bioinformatics analysis-data preprocessing standardization services can be coupled with MS-based metabolomics. The starting point for data processing is a collection of raw data files, each file corresponding to a biological sample. The LC-MS data file is a set of sequentially recorded histograms. Each histogram represents the impact of ionized molecules on the detector in a very short time frame. The histogram consists of multiple m/z and intensity data points. Bioinformatic Analysis https://www.computabio.com/bioinformatic-analysis-data-preprocess-and-normalization-service.html

Quantum chemistry is a branch of theoretical chemistry and basic science that applies the principles and methods of quantum mechanics to study problems in chemistry. The research scope includes the structure and performance of stable and unstable molecules and the relationship between their structure and performance, the interaction between molecules, the collision and interaction between molecules and other issues. Applications of Quantum Chemistry https://www.computabio.com/applications-of-quantum-chemistry.html