Computational biology includes many aspects of bioinformatics. It uses biological data to develop algorithms or models. In addition to conventional virtual screening, molecular dynamics simulation, molecular docking and other services, CD ComputaBio can also provide antibody design/humanization service, natural medicine reverse targeting service, computer aided drug design service, calculating water molecules service, and target prediction service.
CD ComputaBio uses computer-aided structural simulation design to humanize mouse monoclonal antibodies, rabbit monoclonal antibodies. Including:
Annotation of antibody sequence: annotation of antibody heavy and light chain variable regions, constant regions, and CDR regions, recognition of antibody germline genes.
Natural products refer to chemical components found in organisms or nature. Some natural products have good pharmacological or biological activities and are often used in the field of drug discovery and drug design. The drug target is the target molecule used by the drug to achieve the therapeutic effect. The receptor-based reverse virtual screening method is based on the principle of molecular docking, connecting small molecule compounds to the target active sites in the target database, and ranking them according to the binding energy of the compound targets. The lower the binding energy, the higher the ranking, the greater the likelihood of potential targets.
Computer-aided drug design is an important means of new drug research. It is based on computer chemistry, and is a method of designing and optimizing lead compounds through computer simulation, calculation and budgeting of the relationship between drugs and receptor biomacromolecules.
CD ComputaBio uses the semi-continuous Poisson-Boltzmann theory to quantitatively map the thermodynamic quantity changes of ligand-bound receptors, non-ligand-bound receptors, and ligand structures. Such mapping can predict the stability of specific water molecules to ligand binding. Destabilization effects can also identify where the water molecule is bound and where it is disordered. Understanding these effects is helpful for the optimization of lead compounds and other aspects of drug design.
Target prediction is to use a certain calculation method to predict the potential target or pharmacological effects of a compound. Traditional methods include the method based on direction docking and the method of calculating similarity based on molecular fingerprint. The reverse docking technology relies on the crystal structure of the protein, and due to the inaccuracy of the scoring function, the current prediction accuracy is low. The similarity method based on molecular fingerprints is widely used due to the fast calculation speed, but the method based on molecular fingerprint similarity only Taking into account the topological structure, the three-dimensional nature is ignored, so the accuracy needs to be improved. Therefore, a highly accurate method for predicting drug targets is urgently needed.
With many years of experience, CD ComputaBio can provide customers with professional computational biology services. Using our experience in computational science and the knowledge of these powerful technologies, we can provide customers with unparalleled computational biology analysis services. If you have task computational biology analysis requirements, please feel free to contact us for all the details!