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An Algorithm for Quickly and Accurately Calculating the Free Energy of Affinity Between Protease and Drug Molecules

An accurate calculation and drug molecule technology, applied in molecular design, computational theoretical chemistry, instruments, etc., can solve the problems of accuracy and speed limitation in the primary selection stage of lead drugs, and achieve the effect of reducing time and cost and improving accuracy

Active Publication Date: 2021-01-08
南昌立德生物技术有限公司
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Problems solved by technology

However, due to the accuracy and speed issues, the scope of the main application is still limited to the primary selection stage of lead drugs

Method used

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  • An Algorithm for Quickly and Accurately Calculating the Free Energy of Affinity Between Protease and Drug Molecules
  • An Algorithm for Quickly and Accurately Calculating the Free Energy of Affinity Between Protease and Drug Molecules
  • An Algorithm for Quickly and Accurately Calculating the Free Energy of Affinity Between Protease and Drug Molecules

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Embodiment Construction

[0018] The present invention will be described in further detail below.

[0019] A fast and accurate algorithm for calculating the affinity free energy between proteases and drug molecules, which calculates the standard chemical potentials of the free-state ligand, receptor, and the bound state receptor-ligand complex, and the relationship between them The difference is the standard binding free energy:

[0020]

[0021] In the above formula, R represents the receptor, L represents the ligand, and RL represents the receptor-ligand complex in the bound state, represents the standard chemical potential of the acceptor, represents the standard chemical potential of the ligand, represents the standard chemical potential of the receptor-ligand complex in the bound state, ΔG 0 represents the standard binding free energy.

[0022] Each standard chemical potential in the above formula is calculated by the following method. We first find the N most stable conformations of th...

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Abstract

The invention belongs to the technical field of pharmacy and relates to an algorithm for quickly and accurately calculating free affinity between proteinase and drug molecules. The algorithm is characterized in that standard chemical potentials of a ligand and receptor in free state and a standard chemical potential of a receptor-ligand complex in bound state are calculated respectively, and differences among the standard chemical potentials are standard binding free energy; wherein in the calculation of the standard chemical potentials, M most steady-state conformations of the molecules are found first, j refers to energy wells corresponding to the most steady-state conformations, with j equal to 1...N, conformation integral zj of the corresponding energy well j of each most steady-state conformation is calculated, corresponding Boltzmann factor RT is calculated accordingly, and all the conformation integrals are combined to obtain a standard chemical potential for the ligand, the receptor or the receptor-ligand complex in bound state. By replacing experiments via computer simulation, screening and optimizing accuracy for pilot drugs are greatly improved, and time and cost for screening and optimizing are greatly decreased.

Description

technical field [0001] The invention belongs to the field of biomedicine, belongs to the field of drug manufacturing, particularly relates to the field of drug design, and can be used for rapid screening and optimization of leading drugs. Background technique [0002] The screening and optimization stage of lead drugs provides candidate drugs for the later development of new drugs, which is the key to the entire drug development. The optimization of lead drugs can only be carried out by trial and error through repeated chemical synthesis and testing. Simply using this trial and error method to optimize the lead drug requires a lot of chemical synthesis and testing, and the investment in time and money is very large. According to this traditional screening mode for lead drugs, an average investment of 260 million US dollars is required to obtain a lead drug that becomes a new drug, and it takes several years. [0003] At present, computer simulation techniques widely used i...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/50G16C10/00
CPCG16C10/00G16C20/50
Inventor 陈炜张佳安孙利鹏
Owner 南昌立德生物技术有限公司
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