infiniSee from BioSoveIT enables similarity searching, based on a query molecule, through billions of compounds in chemical spaces. Currently two chemical spaces from commercial compound vendors
Category: Software Reviews
A Growing Collection of Reviews of Scientific Software
Anyone involved in a drug discovery programme will be aware of the challenge presented by trying to visualise and explore structure-activity relationships (SAR), in particular
I’ve been interacting with Molecular Forecaster https://molecularforecaster.com and they have a number of very cool technologies to provide scientists with desktop tools for drug discovery. One of
Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues
Whilst much computational work is undertaken to support, library design, virtual screening, hit selection and affinity optimisation the reality is that the most challenging issues
At the recent WWDC 2006 there was a discussion about the need for a simple 2D plotting tool, David Adalsteinsson the author of the scientific
A recent publication described CypReact: A Software Tool for in Silico Reactant Prediction for Human Cytochrome P450 Enzymes DOI. There are a number of tools that
Workflow tools have become increasingly popular Pipeline Pilot, Knime and Taverna and perhaps the best known. Most are desktop client based but some have a web page that allow users
I first became aware of ChemDoodle several years ago when it was developed as an inexpensive chemical drawing package, over the years it has been refined and
ChemDraw is a very established chemical drawing package that probably sets the standard for publication quality chemical drawing. However, on the Mac platform in particular I