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What transformations are included in the BIOSTER database?

Tuesday, 15 October 2013 21:10

The transformations in the BIOSTER module are a combination of true bioisosteres and 'bioanalogues', i.e. molecular modifications and analogue design techniques applied in optimisation.

The benefit of BIOSTER is that it introduces a vastly larger set of precedented transformations for the Nova module, complete with references to the primary literature from which they are derived.

For more information about the BIOSTER database, you may be interested in the publication "BIOSTER: A Database of Bioisosteres and Bioanalogues" István Ujváry and Julian Hayward, Methods and Principles in Medicinal Chemistry (Volume 54): Bioisosteres in Medicinal Chemistry (Ed. Nathan Brown) (Wiley-VCH, 2012) .


What are the hardware and software requirements for using SeeSAR?

Tuesday, 15 October 2013 21:10

StarDrop's SeeSAR module requires up to date graphics hardware and drivers in order to function correctly.

When you visit StarDrop's SeeSAR tab, if you see a message which says "Unsupported graphics system", then you may need to update your graphics drivers. In 90% of cases, problems can be resolved by updating your graphics drivers and the following instructions give some details as to how you can do this.

Step 1:

First, find out the manufacturer of the display adapter you are using. If you already know this, then you can move on to Step 2 below.
To find out about your display adapter on Windows 7 or 10:

  • Press the Windows Key + R to bring up the "Run" dialogue
  • Type the following (without quotes) "devmgmt.msc" and press the Enter key
  • In the Device Manager that appears look for the Display Adapters option (as shown below)
In this example the manufacturer is Intel.

Step 2:

You can download the latest drivers for most display adapters from the manufacturer's website. The following list provides links to download pages for some of the most common manufacturers:

Each of these manufacturers provides a link or button to "automatically find the latest drivers for your system" but if you are unsure about how to proceed and would like further advice then please get in touch, sending detail about your display adapter.

Please note that to run SeeSAR any graphics hardware needs to support OpenGL2.1 as a minimum which is not supported by all Express chipsets.


How do I interpret the field point patterns?

Tuesday, 10 July 2012 00:00

A representative field point pattern is shown below. Larger field points represent stronger points of potential interaction. The field points are coloured as follows:

  • Blue: Negative field points (like to interact with positives/H-bond donors on a protein)
  • Red: Positive field points (like to interact with negatives/H-bond acceptors on a protein)
  • Yellow: van der Waals surface field points (describing possible surface/vdW interactions)
  • Gold/Orange: Hydrophobic field points (describe regions with high polarisability/hydrophobicity)
Interpretation of a field point pattern. The size of the point indicates the potential strength of the interaction
Field points

It can be seen that ionic groups give rise to the strongest electrostatic fields. Hydrogen bonding groups also give strong electrostatic fields. Aromatic groups encode both electrostatic and hydrophobic fields. Aliphatic groups such as the iso-propyl group give rise to hydrophobic and surface points but are essentially electrostatically neutral.


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