A: Is there any simple way to predict the possible pharmacological and toxicological effects of the compound by the structural formula of the compound, such as anti-tumor, anti-inflammatory, anti-nerve and so on.
B: Reverse the target.
A: It's complicated, I want to be simple, and then do cell experiment verification. I wonder if I can predict the child through a computer.
C: Reverse docking.
D: It is not enough to do the kinase spectrum directly.
E: Can a polysaccharide drug make this kinase spectrum?
F: The kinase spectrum is 2, 3, 000 at a time.
A: You are too expensive, and you don't know what it is.
E: Does it work well? Or the effect is not necessarily good.
A: Polysaccharides? The polysaccharides that I have come into contact with customers seem to have more inflammation.
G: What about peptides?
E: There are many polysaccharides that cause inflammation.
G: Antibacterial sputum of polysaccharide.
H: I don't know what to use, why do you want to synthesize it?
I: Is it right if he tries to get a poison first? If it is too toxic, give it up!
A: I heard that the pharmacology and toxicology of the compounds can be analyzed by computer, as well as the medicinal properties. Specific experiments, you can do it later, first predict, then verify.
J: Or try target prediction.
K: First compare the structural similarities and see if there may be å•¥ activity.
C: Let's take a look at the medicinal properties first?
H: I think structural similarity is feasible.
E: How is structural similarity done?
C: I remember some laws that can judge whether a compound is suitable for medicine.
L: Drug similarity and OB?
M: Five principles of class drugs, molecular similarity.
N: The medicine is irregular. The great medicine is the gift of heaven. It is possible that this is hard to hear. But doing academic research is still possible.
C: Also, some of the bizarre secondary metabolites in plants are very active drugs.
C: Swisstarget is also OK.
O: My own experience in target prediction is to use several prediction systems and select repeated targets for experimental verification.
P: If a compound or two compounds, using the AI ​​calculation technology of Yinfu Technology, can predict the role and target, very valuable.
Yin Fu Technology: I can't think of this problem so many people pay attention to it.
O: Everyone has a compound. I don't know how to choose a target. I also use swisstarget.
Q: Great gods, can the model built by swissmodel also send sci?
Yin Fu Technology: Light modeling?
N: What is the target?
Q: There are still experiments! But I feel that swissmodle is too inaccurate.
Yin Fu Technology: Then you can send it. What is the basis for feeling inaccurate?
Yin Fu Technology: The homology is high enough and the coverage is long enough. It should be okay. Select the "correct" model by combining the function of the protein with the prompts of relevant experimental information (such as site-directed mutagenesis).
Molecular docking softwareA: Ask a senior question: DS, MOE, Autodock, schrodinger These four software, which one is better for molecular docking?
Yin Fu Technology: Schrödinger has never used it, I recommend using Dock6.
B: Schrödinger is quite accurate, but the operation is not friendly.
A: That is awkward, which one is suitable, and the schrodinger interface is more refined.
Yin Fu Technology: What software do you use for calculations, and write articles, but be aware that commercial software requires copyright.
A: It seems that you don't have copyright with autodock.
C: I think it's good to spend money.
Yin Fu Technology: autodock cited literature just fine.
A: It is good to spend money, but there is no money!
Yin Fu Technology: These commercial software are of course expensive, and most of the functional modules are not needed. You are still struggling with this problem, using dock6, free and accurate.
Virtual screening feeE: It took more than a week to use vina to screen a molecular library of more than 200,000 yuan. I don’t know if it is normal?
E: 28 core CPU.
Yin Fu Technology: Normal
F: Assuming 220,000 compounds, your screening speed is equivalent to 1.3 minutes per compound per core. It is normal for vina. However, you can rent a computer, a machine about 500 yuan a day for 7 days. You use 7 nodes, 500 yuan a day to get. 14 nodes, 500 yuan, half a day to get.
Yin Fu Technology: Seeking recommendations.
F: Guangzhou Supercomputer Center is worth more than 1,000 yuan.
E: It is really worthwhile to calculate this. It seems that computing resources are now kings.
Yin Fu Technology: Use it! Efficiently send articles.
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