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This is the function to search compounds based on
physical / chemical properties, molecular descriptors or predictive models.
Users can easily search for compounds with characteristics users want.

Screen Layout

화면구성이미지1

1. List of database or subset to be searched.
Users can select the compound database provided by Chemiverse and the user-generated subset.
2. Physical / Chemical property selection tool
Users can search for compounds based on physical / chemical properties.
Atom : You can select the number of different atoms.
Bond : You can select the number of bonds between two atoms and the number of rotatable bonds.
Ring : You can select the number of ring structures such as benzene, cyclohexane.
Hydrogen bond : When forming a hydrogen bond, you can choose the donor to accept hydrogen and the number of acceptors to provide hydrogen.
Solubility: You can choose the solubility in water and buffer solution.
3. Druglikeness selection tool
Druglikeness is one of the criteria for assessing druglike or drug potential based on the characteristics of existing drugs.
Green (right side) means higher druglikeness and red (left side) means lower druglikeness. The criteria for each item are as follows.
Rule of Five(RO5)
molecular descriptor Standard
log P 5 or more
Molecule Weight(mw) 500 or below
Hydrogen Bond donor 5 or below
Hydrogen Bond acceptor 10 or below
   
Druglikeness
Molecular Presenter Standard
log P -0.4 ~ 5.6
Molecule Weight(mw) 160 ~ 480
Hydrogen Bond donor 40 ~ 130
Hydrogen Bond acceptor 20 ~ 70
   
Lead-like(RO3)
Molecular Presenter Standard
log P 3 or below
Molecule Weight (mw) 300 or below
Hydrogen Bond donor 3 or below
Hydrogen Bond acceptor 3 or below
Rotatable bond 3 or below
4. ADME/Tox prediction model selection tools
The predictive ADME/Tox values based on the molecular descriptors of chemical compounds.
The predicted values is appropriates as a drug as closer to green (right side) and is not appropriate as closer to red (left side).

How to use.

1. Open and close tabs
If the detail item is not visible in the physical / chemical property selection tool, click the 아래로 버튼 button on the right side to check the details. In the expanded state, you can hide the detail item by clicking the 아래로 버튼 button.

탭 열고 닫기

2. Slider / check box
You can drag the slider of the physical / chemical property selection
tool left or right (1), or enter the value directly in the text entry box.
Click the checkbox on the left to select the item to use for navigation.

슬라이더 체크박스

3. Color selection box
The color selection box in the Druglikeness, ADME / Tox selection tool can be clicked to select and the selected box again to deselect it.

색상선택상자

Tutorial 1 - Searching with sliders

※ When selecting an entire database, it is recommended that you do not use it because retrieval can take a very long time.
슬라이더를 이용한 검색
  • 1. Select Database / 10k.
  • 2. Set the molecular weight to 300 ~ 400,
        and set the number of rings -Aromatic ring to 5 ~ 6.
  • 3. Run the search.
        검색버튼
  • 4. You can see the following results.

Tutorial 2 - Using the Color selection box

※ When selecting an entire database, it is recommended that you do not use it because retrieval can take a very long time.
색상 선택 상자를 이용한 검색
  • 1. Select Database / 10k.
  • 2. Select the color selection box as follows:
  • 3. Run the search.
        검색버튼
  • 4. You can see the following results.

Tutorial 3 - Complex Search

※ When selecting an entire database, it is recommended that you do not use it because retrieval can take a very long time.
복합 검색
  • 1. Select Database / 10k.
  • 2. Set the molecular weight to 300 ~ 400 and
        select the color selection box as shown in the figure.
  • 3. Run the search.
        검색버튼
  • 4. You can see the following results.