In a recent post Pat Walters highlighted the use of molfeat in a google colab notebook https://colab.research.google.com/github/PatWalters/practicalcheminformaticstutorials/blob/main/mlmodels/QSARin8lines.ipynb. I thought I’d also mention other tools available from
Category: Other Tips
Other tips or tutorials
Codon is a high-performance Python compiler that compiles Python code to native machine code without any runtime overhead. Typical speedups over Python are on the
There have been some changes with Homebrew which have meant that a few of the scientific applications are no longer available so I’ve decided to
StarDrop is an application from Optibrium that was designed to aid decision making for scientists involved in drug discovery. Virtual Library Enumeration The Nova module allows
The latest version of Pages (version 6.1) and iBooks Author (version 2.0) include support for LaTeX and MathML, this is an interesting addition that will
In the previous workflow I described docking a set of ligands with known activity into a target protein, in this workflow we will be using a set
Whilst high-throughput screening (HTS) has been the starting point for many successful drug discovery programs the cost of screening, the lack of accessibility of a
The RCSB Protein Data Bank is an absolutely invaluable resource that provides archive-information about the 3D shapes of proteins, nucleic acids, and complex assemblies that helps scientists
If you are a regular user of ChemDraw you may be aware of the keyboard shortcuts that enable to quickly enter chemical structures.In fact there
Today I was sent a license agreement as a 6 page pdf file, I was asked to sign the document and send it back. All