Macs in Chemistry

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BiosolveIT update SeeSAR and more.

 

BioSolveIT have announced significant changes and improvements in SeeSAR resulting in another major release to version 8. The biggest change is that they now provide full protein visualization support. While the focus of the tool is for the most part still on the defined binding site, you can now...: see the whole protein in all its glory! As always, a major update means that HYDE scores must be re-calculated to stay in line with the changes made in the underlying structures. We certainly believe that these enhancements are well worth it:

  • improved alignment
  • full protein support in the seqence view
  • search&find specific amino acids, waters or other protein components
  • all protein visualization controls bundled
  • enhanced pharmacophore handling
  • fragment growing for covalent binders

For details see: https://www.biosolveit.de/SeeSAR/changes.html

They also have two new tools:

REALSpaceNavigator is the world's largest, ultra-fast searchable chemical space developed in collaboration with Enamine Ltd. It comprises roughly 3.8 billion compounds today, which will be delivered on demand in less than 4 weeks with an exceptional success rate of 80% and above.

PepSee is a software tool for interactive, visual compound prioritization as well as the design of next-generation peptide therapeutics. Peptide design ideally supports a multi-parameter optimization to maximize the likelihood of success. PepSee visualizes the relevant parameters at hand, side by side with the sequence data. Color-coded display stimulates SAR exploration. The main features of PepSee comprise:

  • comfortable sequence & data import (from Excel, FASTA, PLN, Text, even PDF)
  • automated as well as manual sequence alignment
  • various data coloring and plotting options
  • organizing and annotating your compounds
  • interactive design of novel peptides
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