It is clear from many publications that a number of physicochemical properties influence central nervous system (CNS) penetration and it is often possible to play
Category: Vortex Scripts
Un1Chem is a new web resource provided by the EBI, it is a ‘Unified Chemical Identifier’ system, designed to assist in the rapid cross-referencing of chemical
![](https://macinchem.org/wp-content/uploads/2023/03/Screenshot-2023-03-11-at-09.14.27.png)
One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web
About OCHEM OCHEM is a free open access site of annotated models and chemical data. OCHEM contains 1831772 experimental records for about 477 properties collected from
![](https://macinchem.org/wp-content/uploads/2023/03/Screenshot-2023-03-11-at-08.59.03.png)
One of the new features in the latest version of MOE from Chemical Computing Group is the Listener. The MOE socket listener provides an alternative to MOE/web
In a earlier script we looked at using the command line tool sddesc from Chemical Computing Group to calculate a number of molecular descriptors and then import them
One thing I’ve needed to do a couple of times recently is give an idea of how many similar compounds are available to the set
In a previous tutorial we made use of the Virtual Computational Chemistry Laboratory web service to calculate aLogP and LogS, both these results were returned in a
In previous scripts we have generated data using a local Java program, C program, PERL script, and SVL program. In this tutorial rather than have
![](https://macinchem.org/wp-content/uploads/2023/03/image-64.png)
This script is no longer needed since you can now add SMILES from the “Calculate Properties” option from the Tools menu. However, it is a