NCE (new chemical entities) is strictly protected by patents and has substantial economic benefits. At present, major pharmaceutical companies in the world are committed to the research and development of NCE. De novo drug design technology is one of the CADD technologies applicable to NCE research and development. It is a drug molecule design method based on the three-dimensional structure of the receptor. This technology analyzes the target molecule's active site and constructs a drug molecule that matches the active site.
|Analyze the active site of the target to determine the distribution of active sites, potential fields and key functional residues.|
|Use different strategies to put the basic building blocks into the active site and generate completed new molecules.|
|Calculate the binding energy of new molecules and receptor molecules to predict biological activity.|
|Project name||De novo Design|
|Samples requirement||Our de novo design service requires you to provide specific drug screening requirements.|
|Timeline||Decide according to your needs.|
|Deliverables||We provide you with raw data and calculation result analysis service.|
The advantage of the de novo design technology is to provide new ideas for the development of new drugs, make full use of the structural information of known compounds, and to a certain extent avoid the waste of research and development resources and accelerate the speed of new drug development. It has strong feasibility and broad development prospects, and may become an important tool for new drug research and development.
CD ComputaBio is a professional and efficient team. Our experts have professional knowledge background and have cooperated with many well-known companies many times. Treating customers' projects CD ComputaBio is racing against time, mission must be reached, efficient and timely delivery of tasks, customer satisfaction and trust. If you have drug design needs, please feel free to contact us.
A:Linear chains of amino acids are adopted a unique 3D structure in the native surroundings to perform proteins. In de novo design, to identify amino acid sequences folding into proteins with desired functions is the ultimate objective. There are various approaches predicting protein structure including comparative modeling and fold recognition. In proteins, sequence similarity implies structural similarity. Accordingly, the method of comparative modeling is formed. The structure of a protein can be predicted by comparing the amino acid sequence to that of native 3D structure known. When the target and template share over 50% of sequence, the predictions are of high quality. Sequence similarity implies structural similarity but similar structures can be found for proteins with different sequence.
A: De novo design and virtual screening are similar in the sense that they both search the chemical space for molecules that meet specific requirements. However, their processes are very different. While de novo drug design is a molecule generation approach that generates and optimizes a molecule to meet a target, virtual screening is a filter that is applied to gradually narrow down the search to an acceptable range for further validation.
A: As a complemental method, fold recognition aims at predicting the three-dimensional folded structure of a protein with known sequence. The structure is evolutionary more conserved than sequence. As a result, the repertoire of different folds is more limited. The methods of fold recognition mainly include advances sequence comparison and secondary structure prediction and comparison. Besides these, the prediction of loop structure including β-strands and helices is also included.
A: The proteins designed by de novo which is consistent with the natural 3D targets with minimum energy interactions often can fold very fast. De novo protein design can promote stability of the target protein and also has been used to lock proteins into certain useful conformations. There have been numerous successes in the development of computational algorithms for protein design.
A: Common approaches used by de novo design include:
A: The metrics for evaluating the performance of generative models can be broadly classified into 3 types depending on the object of evaluation as follows: